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CHEMBRIDGE-ZINC02863802

 MMsINC code: MMs00728918
Type: Neutral
Formula: C11H10ClNO4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.657 g/mol  logS: -2.89391  SlogP: 2.33928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427967  Sterimol/B1: 2.56018  Sterimol/B2: 2.63797  Sterimol/B3: 2.74027
  Sterimol/B4: 8.64765  Sterimol/L: 13.0559 
 
 Surface and Volume Properties
  Accessible surface: 463.358  Positive charged surface: 252.364  Negative charged surface: 210.994  Volume: 219.875
  Hydrophobic surface: 243.737  Hydrophilic surface: 219.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00728919
CHEMBRIDGE-ZINC02863802