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PUBCHEM-ZINC03872912

 MMsINC code: MMs03081592
Type: Neutral
Formula: C34H40ClNO4
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(OC\C=C(\CC\C=C(\CCC=C(
C)C)/C)/C)=O)c1C
InChI:   InChI=1/C34H40ClNO4/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-20-40-33(37)22-30-26(5)36(32-18-17-29(39-6)21-31(30)32)34(38)27-13-15-28(35)16-14-27/h9,11,13-19,21H,7-8,10,12,20,22H2,1-6H3/b24-11+,25-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.15 g/mol  logS: -10.13  SlogP: 8.80509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0489606  Sterimol/B1: 3.96145  Sterimol/B2: 4.12898  Sterimol/B3: 5.03623
  Sterimol/B4: 10.5726  Sterimol/L: 26.7388 
 
 Surface and Volume Properties
  Accessible surface: 994.568  Positive charged surface: 603.511  Negative charged surface: 388.867  Volume: 573.375
  Hydrophobic surface: 886.221  Hydrophilic surface: 108.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.