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PUBCHEM-ZINC04657685

 MMsINC code: MMs03148457
Type: Neutral
Formula: C15H13Cl2NO2
SMILES:   Clc1c(cccc1Cl)CNCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H13Cl2NO2/c16-13-3-1-2-12(14(13)17)9-18-8-10-4-6-11(7-5-10)15(19)20/h1-7,18H,8-9H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.18 g/mol  logS: -4.33126  SlogP: 4.5142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108777  Sterimol/B1: 2.30424  Sterimol/B2: 2.97113  Sterimol/B3: 5.21154
  Sterimol/B4: 6.02012  Sterimol/L: 15.5943 
 
 Surface and Volume Properties
  Accessible surface: 528.381  Positive charged surface: 260.861  Negative charged surface: 267.52  Volume: 275.125
  Hydrophobic surface: 406.077  Hydrophilic surface: 122.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.