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SPECS-ZINC04602070

 MMsINC code: MMs03939571
Type: Neutral
Formula: C11H19NO
SMILES:   O=C(NCCC=1CCCCC=1)CC
InChI:   InChI=1/C11H19NO/c1-2-11(13)12-9-8-10-6-4-3-5-7-10/h6H,2-5,7-9H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=9.39561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.279 g/mol  logS: -1.93959  SlogP: 2.4031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696403  Sterimol/B1: 2.57372  Sterimol/B2: 3.4286  Sterimol/B3: 3.91868
  Sterimol/B4: 4.10604  Sterimol/L: 14.8566 
 
 Surface and Volume Properties
  Accessible surface: 434.182  Positive charged surface: 333.313  Negative charged surface: 100.869  Volume: 203.5
  Hydrophobic surface: 351.853  Hydrophilic surface: 82.329
 
 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.