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PUBCHEM-ZINC05905899

 MMsINC code: MMs03438419
Type: Neutral
Formula: C12H21NO
SMILES:   O=C(NCCC=1CCCCC=1)C(C)C
InChI:   InChI=1/C12H21NO/c1-10(2)12(14)13-9-8-11-6-4-3-5-7-11/h6,10H,3-5,7-9H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=13.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -2.14136  SlogP: 2.6491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645495  Sterimol/B1: 2.28747  Sterimol/B2: 3.1251  Sterimol/B3: 3.71624
  Sterimol/B4: 4.79521  Sterimol/L: 14.8479 
 
 Surface and Volume Properties
  Accessible surface: 454.696  Positive charged surface: 341.28  Negative charged surface: 113.416  Volume: 219.625
  Hydrophobic surface: 364.304  Hydrophilic surface: 90.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.