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CHEMBRIDGE-ZINC01777560

 MMsINC code: MMs00696742
Type: Neutral
Formula: C15H21NO2
SMILES:   O(CCNC(=O)\C=C\c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C15H21NO2/c1-12(2)14-7-4-13(5-8-14)6-9-15(17)16-10-11-18-3/h4-9,12H,10-11H2,1-3H3,(H,16,17)/b9-6+

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Potential Energy
Epot(MMFF94)=46.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -3.68383  SlogP: 2.5858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309977  Sterimol/B1: 2.46142  Sterimol/B2: 2.87314  Sterimol/B3: 4.71222
  Sterimol/B4: 5.97766  Sterimol/L: 17.2922 
 
 Surface and Volume Properties
  Accessible surface: 539.233  Positive charged surface: 382.576  Negative charged surface: 156.658  Volume: 268.625
  Hydrophobic surface: 443.624  Hydrophilic surface: 95.609
 
 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.