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ENAMINE-ZINC01655665

 MMsINC code: MMs01243169
Type: Neutral
Formula: C9H10ClNO
SMILES:   ClCC(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C9H10ClNO/c1-7-3-2-4-8(5-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.638 g/mol  logS: -2.82617  SlogP: 2.17232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0316557  Sterimol/B1: 2.40247  Sterimol/B2: 2.70074  Sterimol/B3: 2.70754
  Sterimol/B4: 5.60937  Sterimol/L: 12.8223 
 
 Surface and Volume Properties
  Accessible surface: 378.489  Positive charged surface: 201.808  Negative charged surface: 176.681  Volume: 172.75
  Hydrophobic surface: 264.481  Hydrophilic surface: 114.008
 
 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.