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IBS-ZINC01787971

 MMsINC code: MMs01774949
Type: Neutral
Formula: C27H29NO6
SMILES:   O1c2cc(OC(=O)CCCCCNC(OCc3ccccc3)=O)ccc2C2=C(CCCC2)C1=O
InChI:   InChI=1/C27H29NO6/c29-25(13-5-2-8-16-28-27(31)32-18-19-9-3-1-4-10-19)33-20-14-15-22-21-11-6-7-12-23(21)26(30)34-24(22)17-20/h1,3-4,9-10,14-15,17H,2,5-8,11-13,16,18H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.53 g/mol  logS: -6.89743  SlogP: 5.5918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271355  Sterimol/B1: 2.32334  Sterimol/B2: 4.02513  Sterimol/B3: 4.79103
  Sterimol/B4: 7.13759  Sterimol/L: 26.5202 
 
 Surface and Volume Properties
  Accessible surface: 830.269  Positive charged surface: 546.359  Negative charged surface: 283.91  Volume: 445.75
  Hydrophobic surface: 666.996  Hydrophilic surface: 163.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.