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NCID-ZINC05437194

 MMsINC code: MMs02461774
Type: Neutral
Formula: C29H33NO10
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)C
InChI:   InChI=1/C29H33NO10/c1-12-24(32)16(30(3)4)9-19(39-12)40-18-11-29(37,13(2)31)10-15-21(18)28(36)23-22(26(15)34)25(33)14-7-6-8-17(38-5)20(14)27(23)35/h6-8,12,16,18-19,24,32,34,36-37H,9-11H2,1-5H3/t12-,16-,18+,19+,24-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.58 g/mol  logS: -4.24603  SlogP: 1.72727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592859  Sterimol/B1: 3.78403  Sterimol/B2: 3.94522  Sterimol/B3: 6.30808
  Sterimol/B4: 8.00277  Sterimol/L: 18.7159 
 
 Surface and Volume Properties
  Accessible surface: 794.622  Positive charged surface: 578.737  Negative charged surface: 215.885  Volume: 498
  Hydrophobic surface: 561.685  Hydrophilic surface: 232.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 11  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


MMs02461775
NCID-ZINC05437194