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PUBCHEM-ZINC03581279

 MMsINC code: MMs03017013
Type: Neutral
Formula: C7H13NO
SMILES:   O=C(N)C(CC1CC1)C
InChI:   InChI=1/C7H13NO/c1-5(7(8)9)4-6-2-3-6/h5-6H,2-4H2,1H3,(H2,8,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=18.1051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -1.72362  SlogP: 0.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133009  Sterimol/B1: 2.11644  Sterimol/B2: 2.73093  Sterimol/B3: 3.42114
  Sterimol/B4: 5.00958  Sterimol/L: 10.4739 
 
 Surface and Volume Properties
  Accessible surface: 331.07  Positive charged surface: 225.996  Negative charged surface: 105.075  Volume: 141.125
  Hydrophobic surface: 169.835  Hydrophilic surface: 161.235
 
 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.