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CHEMDIV-ZINC02569231

 MMsINC code: MMs00883276
Type: Neutral
Formula: C10H13NO2
SMILES:   O(C)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C10H13NO2/c1-3-10(12)11-8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.84648  SlogP: 2.0437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284202  Sterimol/B1: 2.51533  Sterimol/B2: 3.06658  Sterimol/B3: 3.53268
  Sterimol/B4: 4.24777  Sterimol/L: 14.559 
 
 Surface and Volume Properties
  Accessible surface: 399.945  Positive charged surface: 285.226  Negative charged surface: 114.719  Volume: 183.125
  Hydrophobic surface: 325.05  Hydrophilic surface: 74.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.