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CHEMBRIDGE-ZINC00618598

 MMsINC code: MMs00635401
Type: Neutral
Formula: C14H11Cl2NO3
SMILES:   Clc1cc(Cl)ccc1OCC(=O)Nc1ccc(O)cc1
InChI:   InChI=1/C14H11Cl2NO3/c15-9-1-6-13(12(16)7-9)20-8-14(19)17-10-2-4-11(18)5-3-10/h1-7,18H,8H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.152 g/mol  logS: -4.53832  SlogP: 3.7165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135753  Sterimol/B1: 2.097  Sterimol/B2: 3.30982  Sterimol/B3: 4.18543
  Sterimol/B4: 4.60937  Sterimol/L: 18.1648 
 
 Surface and Volume Properties
  Accessible surface: 531.702  Positive charged surface: 245.132  Negative charged surface: 286.571  Volume: 264.125
  Hydrophobic surface: 432.622  Hydrophilic surface: 99.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.