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PUBCHEM-ZINC02840736

 MMsINC code: MMs02935128
Type: Neutral
Formula: C27H24ClNO4
SMILES:   Clc1cc2c(OC(=O)C(Cc3ccccc3)=C2C)cc1OCC(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C27H24ClNO4/c1-16-8-7-9-17(2)26(16)29-25(30)15-32-24-14-23-20(13-22(24)28)18(3)21(27(31)33-23)12-19-10-5-4-6-11-19/h4-11,13-14H,12,15H2,1-3H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.945 g/mol  logS: -8.0424  SlogP: 5.90951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381479  Sterimol/B1: 3.45416  Sterimol/B2: 3.48095  Sterimol/B3: 4.957
  Sterimol/B4: 7.18963  Sterimol/L: 21.1228 
 
 Surface and Volume Properties
  Accessible surface: 732.944  Positive charged surface: 393.389  Negative charged surface: 339.555  Volume: 431.125
  Hydrophobic surface: 653.968  Hydrophilic surface: 78.976
 
 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.