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CHEMBRIDGE-ZINC02863802

 MMsINC code: MMs00728919
Type: Ionized
Formula: C11H9ClNO4-
SMILES:   Clc1cc(cc(OCC)c1OCC#N)C(=O)[O-]
InChI:   InChI=1/C11H10ClNO4/c1-2-16-9-6-7(11(14)15)5-8(12)10(9)17-4-3-13/h5-6H,2,4H2,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.649 g/mol  logS: -3.15436  SlogP: 1.00458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555901  Sterimol/B1: 2.53975  Sterimol/B2: 2.71896  Sterimol/B3: 2.92088
  Sterimol/B4: 8.60136  Sterimol/L: 11.6341 
 
 Surface and Volume Properties
  Accessible surface: 453.898  Positive charged surface: 218.437  Negative charged surface: 235.462  Volume: 219.25
  Hydrophobic surface: 241.089  Hydrophilic surface: 212.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00728918
CHEMBRIDGE-ZINC02863802