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FDA-ZINC00057206

 MMsINC code: MMs01725063
Type: Neutral
Formula: C13H18ClNO
SMILES:   Clc1cc(ccc1)C(=O)C(NC(C)(C)C)C
InChI:   InChI=1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.746 g/mol  logS: -3.49986  SlogP: 3.2993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163578  Sterimol/B1: 2.50569  Sterimol/B2: 3.05312  Sterimol/B3: 5.13865
  Sterimol/B4: 5.5291  Sterimol/L: 13.0928 
 
 Surface and Volume Properties
  Accessible surface: 465.756  Positive charged surface: 243.086  Negative charged surface: 222.671  Volume: 244
  Hydrophobic surface: 357.974  Hydrophilic surface: 107.782
 
 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


MMs01725064
FDA-ZINC00057206