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PUBCHEM-ZINC05591346

 MMsINC code: MMs03315903
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(N(CCC)CCC)C(CCC)C
InChI:   InChI=1/C12H25NO/c1-5-8-11(4)12(14)13(9-6-2)10-7-3/h11H,5-10H2,1-4H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=27.5642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -2.15642  SlogP: 3.0712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086934  Sterimol/B1: 2.79792  Sterimol/B2: 3.44768  Sterimol/B3: 3.55573
  Sterimol/B4: 7.27394  Sterimol/L: 13.5944 
 
 Surface and Volume Properties
  Accessible surface: 466.362  Positive charged surface: 345.058  Negative charged surface: 121.304  Volume: 237.625
  Hydrophobic surface: 362.705  Hydrophilic surface: 103.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.