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MAYBRIDGE-ZINC04391725

 MMsINC code: MMs02174434
Type: Neutral
Formula: C18H13Cl2NO3
SMILES:   Clc1cccc(Cl)c1-c1noc(-c2ccccc2)c1C(OCC)=O
InChI:   InChI=1/C18H13Cl2NO3/c1-2-23-18(22)15-16(14-12(19)9-6-10-13(14)20)21-24-17(15)11-7-4-3-5-8-11/h3-10H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.212 g/mol  logS: -6.99911  SlogP: 5.4921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10098  Sterimol/B1: 2.51522  Sterimol/B2: 3.5468  Sterimol/B3: 5.73634
  Sterimol/B4: 8.69763  Sterimol/L: 15.5431 
 
 Surface and Volume Properties
  Accessible surface: 576.098  Positive charged surface: 266.604  Negative charged surface: 309.493  Volume: 312.25
  Hydrophobic surface: 514.785  Hydrophilic surface: 61.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.