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APOLLO-ZINC02565697

 MMsINC code: MMs00054164
Type: Neutral
Formula: C11H12ClNO
SMILES:   ClCCC(=O)N1CCc2c1cccc2
InChI:   InChI=1/C11H12ClNO/c12-7-5-11(14)13-8-6-9-3-1-2-4-10(9)13/h1-4H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.676 g/mol  logS: -2.31205  SlogP: 2.20457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0404009  Sterimol/B1: 2.3796  Sterimol/B2: 2.3815  Sterimol/B3: 2.95905
  Sterimol/B4: 6.28135  Sterimol/L: 12.103 
 
 Surface and Volume Properties
  Accessible surface: 407.687  Positive charged surface: 231.515  Negative charged surface: 176.172  Volume: 198.125
  Hydrophobic surface: 302.412  Hydrophilic surface: 105.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.