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NCID-ZINC05437366

 MMsINC code: MMs02461961
Type: Neutral
Formula: C29H33NO11
SMILES:   O1C(C)C(O)C(N(C)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O
C)ccc3)c2O)C(=O)CO
InChI:   InChI=1/C29H33NO11/c1-12-24(33)15(30(2)3)8-19(40-12)41-17-10-29(38,18(32)11-31)9-14-21(17)28(37)23-22(26(14)35)25(34)13-6-5-7-16(39-4)20(13)27(23)36/h5-7,12,15,17,19,24,31,33,35,37-38H,8-11H2,1-4H3/t12-,15+,17-,19-,24+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 571.579 g/mol  logS: -4.03613  SlogP: 0.69967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0827954  Sterimol/B1: 3.13826  Sterimol/B2: 5.46902  Sterimol/B3: 7.04193
  Sterimol/B4: 7.20436  Sterimol/L: 18.7483 
 
 Surface and Volume Properties
  Accessible surface: 788.01  Positive charged surface: 584.168  Negative charged surface: 203.842  Volume: 503.5
  Hydrophobic surface: 500.592  Hydrophilic surface: 287.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02461962
NCID-ZINC05437366