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PUBCHEM-ZINC00027027

 MMsINC code: MMs02627020
Type: Neutral
Formula: C17H16ClNO2
SMILES:   Clc1cc2c(NC(=O)C(C(C)C)=C2OC#CC2CC2)cc1
InChI:   InChI=1/C17H16ClNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.773 g/mol  logS: -5.91171  SlogP: 4.04671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118488  Sterimol/B1: 2.38024  Sterimol/B2: 2.55894  Sterimol/B3: 4.54035
  Sterimol/B4: 9.85321  Sterimol/L: 12.8899 
 
 Surface and Volume Properties
  Accessible surface: 544.215  Positive charged surface: 317.148  Negative charged surface: 227.067  Volume: 288.375
  Hydrophobic surface: 409.642  Hydrophilic surface: 134.573
 
 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.