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PUBCHEM-ZINC02532519

 MMsINC code: MMs02895959
Type: Neutral
Formula: C13H13ClN2O2
SMILES:   Clc1ccc(-n2ncc(C(OCC)=O)c2C)cc1
InChI:   InChI=1/C13H13ClN2O2/c1-3-18-13(17)12-8-15-16(9(12)2)11-6-4-10(14)5-7-11/h4-8H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.712 g/mol  logS: -3.29541  SlogP: 3.01082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026197  Sterimol/B1: 2.59946  Sterimol/B2: 2.84625  Sterimol/B3: 3.27501
  Sterimol/B4: 4.42431  Sterimol/L: 17.3512 
 
 Surface and Volume Properties
  Accessible surface: 490.049  Positive charged surface: 273.25  Negative charged surface: 216.799  Volume: 245.25
  Hydrophobic surface: 414.671  Hydrophilic surface: 75.378
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.