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ENAMINE-ZINC03328396

 MMsINC code: MMs01374996
Type: Neutral
Formula: C13H11ClN2O3
SMILES:   Clc1cc(NC(=O)CNC(=O)c2occc2)ccc1
InChI:   InChI=1/C13H11ClN2O3/c14-9-3-1-4-10(7-9)16-12(17)8-15-13(18)11-5-2-6-19-11/h1-7H,8H2,(H,15,18)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.695 g/mol  logS: -4.0133  SlogP: 2.3015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155174  Sterimol/B1: 2.26258  Sterimol/B2: 2.50611  Sterimol/B3: 3.7125
  Sterimol/B4: 5.55936  Sterimol/L: 17.6438 
 
 Surface and Volume Properties
  Accessible surface: 507.014  Positive charged surface: 243.897  Negative charged surface: 263.117  Volume: 242.625
  Hydrophobic surface: 399.126  Hydrophilic surface: 107.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.