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ENAMINE-ZINC05936654

 MMsINC code: MMs01645930
Type: Neutral
Formula: C11H8ClNO2
SMILES:   Clc1ccc(cc1)-c1oc(cc1)C(=O)N
InChI:   InChI=1/C11H8ClNO2/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H2,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.643 g/mol  logS: -4.51804  SlogP: 2.6989  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.33223e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09831  Sterimol/B3: 2.86634
  Sterimol/B4: 5.38892  Sterimol/L: 14.0912 
 
 Surface and Volume Properties
  Accessible surface: 416.741  Positive charged surface: 195.57  Negative charged surface: 221.171  Volume: 199
  Hydrophobic surface: 300.706  Hydrophilic surface: 116.035
 
 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.