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CHEMBRIDGE-ZINC00167268

 MMsINC code: MMs00592661
Type: Neutral
Formula: C13H21NO2
SMILES:   O=C1CC2(CCC1(C)C2(C)C)C(=O)NCC
InChI:   InChI=1/C13H21NO2/c1-5-14-10(16)13-7-6-12(4,9(15)8-13)11(13,2)3/h5-8H2,1-4H3,(H,14,16)/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=60.4686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -1.82631  SlogP: 1.908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183719  Sterimol/B1: 3.56142  Sterimol/B2: 3.63564  Sterimol/B3: 3.93815
  Sterimol/B4: 4.18641  Sterimol/L: 13.2011 
 
 Surface and Volume Properties
  Accessible surface: 433.516  Positive charged surface: 293.117  Negative charged surface: 140.399  Volume: 234.125
  Hydrophobic surface: 303.943  Hydrophilic surface: 129.573
 
 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.