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PHARMEK-ZINC01831596

 MMsINC code: MMs02622709
Type: Neutral
Formula: C29H35ClO5
SMILES:   Clc1ccc(cc1)C(OCc1occc1CCC1C2(C(CCC1=C)C(CCC2)(C(OC)=O)C)C)=
O
InChI:   InChI=1/C29H35ClO5/c1-19-6-13-25-28(2,15-5-16-29(25,3)27(32)33-4)23(19)12-9-20-14-17-34-24(20)18-35-26(31)21-7-10-22(30)11-8-21/h7-8,10-11,14,17,23,25H,1,5-6,9,12-13,15-16,18H2,2-4H3/t23-,25-,28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.047 g/mol  logS: -9.04805  SlogP: 7.44087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1857  Sterimol/B1: 2.40134  Sterimol/B2: 5.96688  Sterimol/B3: 6.05027
  Sterimol/B4: 7.8976  Sterimol/L: 18.6742 
 
 Surface and Volume Properties
  Accessible surface: 784.026  Positive charged surface: 466.196  Negative charged surface: 317.83  Volume: 484
  Hydrophobic surface: 671.151  Hydrophilic surface: 112.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.