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CHEMBRIDGE-ZINC02873588

 MMsINC code: MMs00730969
Type: Neutral
Formula: C13H21NO3
SMILES:   O1C2(CCC(C)(C2(C)C)C1=O)C(=O)NC(C)C
InChI:   InChI=1/C13H21NO3/c1-8(2)14-9(15)13-7-6-12(5,10(16)17-13)11(13,3)4/h8H,6-7H2,1-5H3,(H,14,15)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=66.8034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.315 g/mol  logS: -2.09048  SlogP: 1.6329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176808  Sterimol/B1: 2.59098  Sterimol/B2: 3.42962  Sterimol/B3: 4.58884
  Sterimol/B4: 5.02595  Sterimol/L: 13.0072 
 
 Surface and Volume Properties
  Accessible surface: 452.18  Positive charged surface: 295.191  Negative charged surface: 156.989  Volume: 241.5
  Hydrophobic surface: 291.115  Hydrophilic surface: 161.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.