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NCID-ZINC01598150

 MMsINC code: MMs02251814
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+/m0/s1

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Potential Energy
Epot(MMFF94)=26.6023 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: 0.291943  Sterimol/B1: 2.8434  Sterimol/B2: 3.24638  Sterimol/B3: 3.6994
  Sterimol/B4: 4.31289  Sterimol/L: 9.90484 
 
 Surface and Volume Properties
  Accessible surface: 316.968  Positive charged surface: 238.708  Negative charged surface: 78.2603  Volume: 144.75
  Hydrophobic surface: 219.696  Hydrophilic surface: 97.272
 
 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.