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ASINEX-ZINC00888207

 MMsINC code: MMs00208830
Type: Neutral
Formula: C27H32N2O5
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCC1)c1ccc(O)cc1)C1CCCC1)cccc2
InChI:   InChI=1/C27H32N2O5/c30-21-15-13-18(14-16-21)25(26(31)28-19-7-1-2-8-19)29(20-9-3-4-10-20)27(32)24-17-33-22-11-5-6-12-23(22)34-24/h5-6,11-16,19-20,24-25,30H,1-4,7-10,17H2,(H,28,31)/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=241.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.562 g/mol  logS: -5.19142  SlogP: 4.1988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109796  Sterimol/B1: 4.23356  Sterimol/B2: 4.40573  Sterimol/B3: 4.43666
  Sterimol/B4: 8.67584  Sterimol/L: 18.6047 
 
 Surface and Volume Properties
  Accessible surface: 716.657  Positive charged surface: 485.975  Negative charged surface: 230.682  Volume: 438.5
  Hydrophobic surface: 604.824  Hydrophilic surface: 111.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.