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PUBCHEM-ZINC01846542

 MMsINC code: MMs02824205
Type: Neutral
Formula: C10H13NO2
SMILES:   Oc1ccccc1C(=O)NC(C)C
InChI:   InChI=1/C10H13NO2/c1-7(2)11-10(13)8-5-3-4-6-9(8)12/h3-7,12H,1-2H3,(H,11,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.82348  SlogP: 1.5304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705198  Sterimol/B1: 2.16037  Sterimol/B2: 3.51671  Sterimol/B3: 4.39887
  Sterimol/B4: 4.84922  Sterimol/L: 12.3001 
 
 Surface and Volume Properties
  Accessible surface: 395.857  Positive charged surface: 250.372  Negative charged surface: 145.485  Volume: 181.125
  Hydrophobic surface: 280.519  Hydrophilic surface: 115.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.