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PUBCHEM-ZINC06046747

 MMsINC code: MMs03512992
Type: Neutral
Formula: C12H19NO3
SMILES:   O(C(=O)CNC(=O)C1C2CC(C1)CC2)CC
InChI:   InChI=1/C12H19NO3/c1-2-16-11(14)7-13-12(15)10-6-8-3-4-9(10)5-8/h8-10H,2-7H2,1H3,(H,13,15)/t8-,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=44.8376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -2.76619  SlogP: 1.1019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0532805  Sterimol/B1: 3.30018  Sterimol/B2: 3.57488  Sterimol/B3: 3.65274
  Sterimol/B4: 3.70256  Sterimol/L: 15.969 
 
 Surface and Volume Properties
  Accessible surface: 466.31  Positive charged surface: 349.15  Negative charged surface: 117.16  Volume: 227.5
  Hydrophobic surface: 361.382  Hydrophilic surface: 104.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.