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PUBCHEM-ZINC03869640

 MMsINC code: MMs03078738
Type: Neutral
Formula: C13H18ClNO2
SMILES:   Clc1cc(ccc1)C(=O)C(NC(CO)(C)C)C
InChI:   InChI=1/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.745 g/mol  logS: -2.97011  SlogP: 2.2717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182256  Sterimol/B1: 2.24889  Sterimol/B2: 4.52446  Sterimol/B3: 4.53636
  Sterimol/B4: 6.79946  Sterimol/L: 13.2013 
 
 Surface and Volume Properties
  Accessible surface: 477.462  Positive charged surface: 260.298  Negative charged surface: 217.163  Volume: 249.375
  Hydrophobic surface: 343.827  Hydrophilic surface: 133.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03078739
PUBCHEM-ZINC03869640