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NCID-ZINC01598147

 MMsINC code: MMs02251811
Type: Neutral
Formula: C8H13NO
SMILES:   O=C(N)C1C2CC(C1)CC2
InChI:   InChI=1/C8H13NO/c9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H2,9,10)/t5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=26.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.198 g/mol  logS: -2.1368  SlogP: 0.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29188  Sterimol/B1: 2.84304  Sterimol/B2: 3.24544  Sterimol/B3: 3.701
  Sterimol/B4: 4.31276  Sterimol/L: 9.90595 
 
 Surface and Volume Properties
  Accessible surface: 318.974  Positive charged surface: 238.579  Negative charged surface: 80.3947  Volume: 144.75
  Hydrophobic surface: 221.754  Hydrophilic surface: 97.22
 
 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.