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PUBCHEM-ZINC03642867

 MMsINC code: MMs03031992
Type: Neutral
Formula: C13H16ClNO
SMILES:   Clc1cc(ccc1)C1NC(CC(=O)C1)(C)C
InChI:   InChI=1/C13H16ClNO/c1-13(2)8-11(16)7-12(15-13)9-4-3-5-10(14)6-9/h3-6,12,15H,7-8H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.73 g/mol  logS: -2.75812  SlogP: 3.2077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18097  Sterimol/B1: 3.07701  Sterimol/B2: 3.21116  Sterimol/B3: 4.41409
  Sterimol/B4: 5.63543  Sterimol/L: 12.245 
 
 Surface and Volume Properties
  Accessible surface: 445.478  Positive charged surface: 229.992  Negative charged surface: 215.486  Volume: 227.75
  Hydrophobic surface: 362.082  Hydrophilic surface: 83.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03031993
PUBCHEM-ZINC03642867