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PUBCHEM-ZINC05649458

 MMsINC code: MMs03335522
Type: Neutral
Formula: C12H19NO
SMILES:   O=C(N)C1(C2CCC(C1)C=C2)CCC
InChI:   InChI=1/C12H19NO/c1-2-7-12(11(13)14)8-9-3-5-10(12)6-4-9/h3,5,9-10H,2,4,6-8H2,1H3,(H2,13,14)/t9-,10+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=48.0129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -2.71991  SlogP: 2.2443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291167  Sterimol/B1: 2.92644  Sterimol/B2: 3.51035  Sterimol/B3: 4.10831
  Sterimol/B4: 6.04609  Sterimol/L: 11.0099 
 
 Surface and Volume Properties
  Accessible surface: 391.084  Positive charged surface: 289.223  Negative charged surface: 101.861  Volume: 205.5
  Hydrophobic surface: 270.363  Hydrophilic surface: 120.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.