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CHEMBRIDGE-ZINC02137044

 MMsINC code: MMs00702982
Type: Neutral
Formula: C14H21NO3
SMILES:   O=C1C2(CCC(C)(C2(C)C)C1=O)C(=O)NC(C)C
InChI:   InChI=1/C14H21NO3/c1-8(2)15-11(18)14-7-6-13(5,12(14,3)4)9(16)10(14)17/h8H,6-7H2,1-5H3,(H,15,18)/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=69.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.60295  SlogP: 1.4755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167431  Sterimol/B1: 2.77289  Sterimol/B2: 4.06436  Sterimol/B3: 4.41377
  Sterimol/B4: 5.19482  Sterimol/L: 13.1354 
 
 Surface and Volume Properties
  Accessible surface: 455.472  Positive charged surface: 279.461  Negative charged surface: 176.01  Volume: 252.625
  Hydrophobic surface: 280.772  Hydrophilic surface: 174.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.