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ASINEX-ZINC00323962

 MMsINC code: MMs00118720
Type: Neutral
Formula: C13H11ClN2O4
SMILES:   Clc1ccc(OCC(=O)NNC(=O)c2occc2)cc1
InChI:   InChI=1/C13H11ClN2O4/c14-9-3-5-10(6-4-9)20-8-12(17)15-16-13(18)11-2-1-7-19-11/h1-7H,8H2,(H,15,17)(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.694 g/mol  logS: -4.14608  SlogP: 1.773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00226354  Sterimol/B1: 2.37273  Sterimol/B2: 2.37737  Sterimol/B3: 3.79543
  Sterimol/B4: 3.93875  Sterimol/L: 19.594 
 
 Surface and Volume Properties
  Accessible surface: 527.74  Positive charged surface: 245.608  Negative charged surface: 282.132  Volume: 253
  Hydrophobic surface: 397.649  Hydrophilic surface: 130.091
 
 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.