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PUBCHEM-ZINC07010632

 MMsINC code: MMs03910179
Type: Neutral
Formula: C12H21NO3
SMILES:   OC(=O)C1(CCC(C(=O)NC)(C)C1(C)C)C
InChI:   InChI=1/C12H21NO3/c1-10(2)11(3,8(14)13-5)6-7-12(10,4)9(15)16/h6-7H2,1-5H3,(H,13,14)(H,15,16)/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=85.3915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -1.46004  SlogP: 1.6496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.437751  Sterimol/B1: 2.13169  Sterimol/B2: 4.53085  Sterimol/B3: 5.25059
  Sterimol/B4: 5.8833  Sterimol/L: 10.1819 
 
 Surface and Volume Properties
  Accessible surface: 400.322  Positive charged surface: 280.602  Negative charged surface: 119.721  Volume: 226.75
  Hydrophobic surface: 257.831  Hydrophilic surface: 142.491
 
 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


MMs03910180
PUBCHEM-ZINC07010632