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PUBCHEM-ZINC00030627

 MMsINC code: MMs02627517
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(NC1CCCCCC1)C(CC)C
InChI:   InChI=1/C12H23NO/c1-3-10(2)12(14)13-11-8-6-4-5-7-9-11/h10-11H,3-9H2,1-2H3,(H,13,14)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=28.8672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.67559  SlogP: 2.8715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606541  Sterimol/B1: 2.80669  Sterimol/B2: 3.21598  Sterimol/B3: 3.49208
  Sterimol/B4: 4.38722  Sterimol/L: 13.9348 
 
 Surface and Volume Properties
  Accessible surface: 438.912  Positive charged surface: 332.108  Negative charged surface: 106.804  Volume: 222.375
  Hydrophobic surface: 368.156  Hydrophilic surface: 70.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.