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NCID-ZINC00396359

 MMsINC code: MMs02215524
Type: Neutral
Formula: C13H10ClNO2
SMILES:   Clc1cc(NC(Oc2ccccc2)=O)ccc1
InChI:   InChI=1/C13H10ClNO2/c14-10-5-4-6-11(9-10)15-13(16)17-12-7-2-1-3-8-12/h1-9H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.681 g/mol  logS: -4.13041  SlogP: 3.9509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764042  Sterimol/B1: 3.51548  Sterimol/B2: 3.67593  Sterimol/B3: 4.19605
  Sterimol/B4: 4.20827  Sterimol/L: 15.3502 
 
 Surface and Volume Properties
  Accessible surface: 468.142  Positive charged surface: 220.459  Negative charged surface: 247.682  Volume: 222.5
  Hydrophobic surface: 413.673  Hydrophilic surface: 54.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.