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OTAVA-ZINC01749968

 MMsINC code: MMs02561270
Type: Neutral
Formula: C27H29NO8
SMILES:   O1c2c(ccc(OCC(=O)NCCCCCC(O)=O)c2)C(=O)C(c2cc3OCCCOc3cc2)=C1C
InChI:   InChI=1/C27H29NO8/c1-17-26(18-7-10-21-23(14-18)34-13-5-12-33-21)27(32)20-9-8-19(15-22(20)36-17)35-16-24(29)28-11-4-2-3-6-25(30)31/h7-10,14-15H,2-6,11-13,16H2,1H3,(H,28,29)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.528 g/mol  logS: -5.72283  SlogP: 3.9942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0141016  Sterimol/B1: 2.50017  Sterimol/B2: 3.02128  Sterimol/B3: 4.50186
  Sterimol/B4: 6.78788  Sterimol/L: 29.1256 
 
 Surface and Volume Properties
  Accessible surface: 837.032  Positive charged surface: 573.785  Negative charged surface: 263.247  Volume: 458.25
  Hydrophobic surface: 627.824  Hydrophilic surface: 209.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02561271
OTAVA-ZINC01749968