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PUBCHEM-ZINC00027024

 MMsINC code: MMs02627017
Type: Neutral
Formula: C17H16ClNO2
SMILES:   Clc1cc2c(NC(=O)C(CCC)=C2OC#CC2CC2)cc1
InChI:   InChI=1/C17H16ClNO2/c1-2-3-13-16(21-9-8-11-4-5-11)14-10-12(18)6-7-15(14)19-17(13)20/h6-7,10-11H,2-5H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.773 g/mol  logS: -5.91171  SlogP: 4.19081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942396  Sterimol/B1: 2.29857  Sterimol/B2: 3.2098  Sterimol/B3: 4.07823
  Sterimol/B4: 9.45546  Sterimol/L: 13.2784 
 
 Surface and Volume Properties
  Accessible surface: 548.377  Positive charged surface: 321.553  Negative charged surface: 226.824  Volume: 287.375
  Hydrophobic surface: 423.03  Hydrophilic surface: 125.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.