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PUBCHEM-ZINC00254114

 MMsINC code: MMs02646077
Type: Neutral
Formula: C18H13ClN2O2
SMILES:   Clc1ccccc1C(=O)N\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C18H13ClN2O2/c19-16-8-4-3-7-14(16)18(23)21-20-11-15-13-6-2-1-5-12(13)9-10-17(15)22/h1-11,22H,(H,21,23)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.767 g/mol  logS: -5.78837  SlogP: 3.9627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00101189  Sterimol/B1: 2.11078  Sterimol/B2: 2.18848  Sterimol/B3: 3.17719
  Sterimol/B4: 6.87543  Sterimol/L: 17.1882 
 
 Surface and Volume Properties
  Accessible surface: 554.064  Positive charged surface: 272.975  Negative charged surface: 270.017  Volume: 296
  Hydrophobic surface: 463.733  Hydrophilic surface: 90.331
 
 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.