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NCID-ZINC05371487

 MMsINC code: MMs02456048
Type: Neutral
Formula: C26H29NO10
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)cc
c3)c2O)CO
InChI:   InChI=1/C26H29NO10/c1-10-21(29)13(27)6-16(36-10)37-15-8-26(34,9-28)7-12-18(15)25(33)20-19(23(12)31)22(30)11-4-3-5-14(35-2)17(11)24(20)32/h3-5,10,13,15-16,21,28-29,31,33-34H,6-9,27H2,1-2H3/t10-,13+,15-,16-,21+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.515 g/mol  logS: -3.49825  SlogP: 0.52767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655179  Sterimol/B1: 2.37775  Sterimol/B2: 4.21133  Sterimol/B3: 6.1549
  Sterimol/B4: 9.60587  Sterimol/L: 18.5747 
 
 Surface and Volume Properties
  Accessible surface: 751.675  Positive charged surface: 563.609  Negative charged surface: 188.066  Volume: 448.875
  Hydrophobic surface: 437.224  Hydrophilic surface: 314.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02456049
NCID-ZINC05371487