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NCID-ZINC01616311

 MMsINC code: MMs02265820
Type: Neutral
Formula: C11H7Cl2NO3
SMILES:   Clc1cccc(Cl)c1C(C(=O)C(OC)=O)C#N
InChI:   InChI=1/C11H7Cl2NO3/c1-17-11(16)10(15)6(5-14)9-7(12)3-2-4-8(9)13/h2-4,6H,1H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.087 g/mol  logS: -3.87994  SlogP: 2.34268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117318  Sterimol/B1: 2.21263  Sterimol/B2: 4.58156  Sterimol/B3: 4.88855
  Sterimol/B4: 5.91812  Sterimol/L: 13.1812 
 
 Surface and Volume Properties
  Accessible surface: 440.722  Positive charged surface: 192.524  Negative charged surface: 248.198  Volume: 217.375
  Hydrophobic surface: 321.224  Hydrophilic surface: 119.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.