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PUBCHEM-ZINC00602343

 MMsINC code: MMs02711514
Type: Neutral
Formula: C27H25ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)NCCc2ccccc2)c1C
InChI:   InChI=1/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.961 g/mol  logS: -6.85903  SlogP: 5.20156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560771  Sterimol/B1: 2.92784  Sterimol/B2: 3.67123  Sterimol/B3: 4.43423
  Sterimol/B4: 10.8234  Sterimol/L: 21.5273 
 
 Surface and Volume Properties
  Accessible surface: 782.23  Positive charged surface: 439.951  Negative charged surface: 339.519  Volume: 441
  Hydrophobic surface: 704.936  Hydrophilic surface: 77.294
 
 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.