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NCID-ZINC05208618

 MMsINC code: MMs02449070
Type: Neutral
Formula: C13H17NO2
SMILES:   OC(C(=O)NC\C=C/c1ccccc1)(C)C
InChI:   InChI=1/C13H17NO2/c1-13(2,16)12(15)14-10-6-9-11-7-4-3-5-8-11/h3-9,16H,10H2,1-2H3,(H,14,15)/b9-6-

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Potential Energy
Epot(MMFF94)=59.6053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.48871  SlogP: 1.5869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111442  Sterimol/B1: 3.10464  Sterimol/B2: 3.95035  Sterimol/B3: 4.00687
  Sterimol/B4: 4.68201  Sterimol/L: 13.2628 
 
 Surface and Volume Properties
  Accessible surface: 472.29  Positive charged surface: 289.148  Negative charged surface: 183.142  Volume: 229.5
  Hydrophobic surface: 346.242  Hydrophilic surface: 126.048
 
 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.