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ASINEX-ZINC00247907

 MMsINC code: MMs00098914
Type: Neutral
Formula: C13H12ClNO4
SMILES:   Clc1c2c(oc(C(OCC)=O)c2C)ccc1\C=N\O
InChI:   InChI=1/C13H12ClNO4/c1-3-18-13(16)12-7(2)10-9(19-12)5-4-8(6-15-17)11(10)14/h4-6,17H,3H2,1-2H3/b15-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.695 g/mol  logS: -4.40816  SlogP: 3.37942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00989606  Sterimol/B1: 2.37495  Sterimol/B2: 2.51219  Sterimol/B3: 3.90211
  Sterimol/B4: 5.34748  Sterimol/L: 16.8752 
 
 Surface and Volume Properties
  Accessible surface: 492.083  Positive charged surface: 301.993  Negative charged surface: 184.462  Volume: 244
  Hydrophobic surface: 337.049  Hydrophilic surface: 155.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.