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PUBCHEM-ZINC05383635

 MMsINC code: MMs03253657
Type: Neutral
Formula: C12H19NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NC(C)(C)C
InChI:   InChI=1/C12H19NO3/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=28.2459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -0.67204  SlogP: 1.5681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230134  Sterimol/B1: 2.10124  Sterimol/B2: 4.68614  Sterimol/B3: 5.0466
  Sterimol/B4: 5.06673  Sterimol/L: 10.783 
 
 Surface and Volume Properties
  Accessible surface: 422.669  Positive charged surface: 298.58  Negative charged surface: 124.089  Volume: 224.625
  Hydrophobic surface: 263.836  Hydrophilic surface: 158.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03253658
PUBCHEM-ZINC05383635