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PUBCHEM-ZINC03642084

 MMsINC code: MMs03031651
Type: Neutral
Formula: C13H16ClNO
SMILES:   Clc1ccccc1C1NC(CC(=O)C1)(C)C
InChI:   InChI=1/C13H16ClNO/c1-13(2)8-9(16)7-12(15-13)10-5-3-4-6-11(10)14/h3-6,12,15H,7-8H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7666 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: 0.159282  Sterimol/B1: 2.1419  Sterimol/B2: 3.57134  Sterimol/B3: 3.73788
  Sterimol/B4: 6.22012  Sterimol/L: 12.2616 
 
 Surface and Volume Properties
  Accessible surface: 439.378  Positive charged surface: 234.631  Negative charged surface: 204.747  Volume: 230.375
  Hydrophobic surface: 354.064  Hydrophilic surface: 85.314
 
 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


MMs03031652
PUBCHEM-ZINC03642084