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CHEMSTAR-ZINC02730327

 MMsINC code: MMs01081858
Type: Neutral
Formula: C17H13ClN2O2
SMILES:   Clc1cc(NC(=O)\C(=C/C=C/c2occc2)\C#N)c(cc1)C
InChI:   InChI=1/C17H13ClN2O2/c1-12-7-8-14(18)10-16(12)20-17(21)13(11-19)4-2-5-15-6-3-9-22-15/h2-10H,1H3,(H,20,21)/b5-2+,13-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.756 g/mol  logS: -5.3998  SlogP: 4.3433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00850388  Sterimol/B1: 2.16675  Sterimol/B2: 2.44132  Sterimol/B3: 3.13715
  Sterimol/B4: 7.91328  Sterimol/L: 18.284 
 
 Surface and Volume Properties
  Accessible surface: 570.033  Positive charged surface: 249.372  Negative charged surface: 320.662  Volume: 289.875
  Hydrophobic surface: 471.552  Hydrophilic surface: 98.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.