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PUBCHEM-ZINC00113420

 MMsINC code: MMs02633362
Type: Neutral
Formula: C14H10ClNO2
SMILES:   Clc1ccc(cc1)-c1oc(C)c(c1)-c1nocc1
InChI:   InChI=1/C14H10ClNO2/c1-9-12(13-6-7-17-16-13)8-14(18-9)10-2-4-11(15)5-3-10/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.692 g/mol  logS: -5.46792  SlogP: 4.56342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00494616  Sterimol/B1: 2.10006  Sterimol/B2: 2.33827  Sterimol/B3: 2.5123
  Sterimol/B4: 6.76553  Sterimol/L: 15.3292 
 
 Surface and Volume Properties
  Accessible surface: 467.119  Positive charged surface: 190.066  Negative charged surface: 271.38  Volume: 234.125
  Hydrophobic surface: 439.563  Hydrophilic surface: 27.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.