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NCID-ZINC01719134

 MMsINC code: MMs02344330
Type: Neutral
Formula: C7H11NO
SMILES:   O=C(N)C1C2C1CCC2
InChI:   InChI=1/C7H11NO/c8-7(9)6-4-2-1-3-5(4)6/h4-6H,1-3H2,(H2,8,9)/t4-,5+,6-

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Potential Energy
Epot(MMFF94)=23.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.171 g/mol  logS: -1.62158  SlogP: 0.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.423937  Sterimol/B1: 2.47319  Sterimol/B2: 3.18133  Sterimol/B3: 4.10448
  Sterimol/B4: 4.53171  Sterimol/L: 8.61547 
 
 Surface and Volume Properties
  Accessible surface: 299.431  Positive charged surface: 219.446  Negative charged surface: 79.9845  Volume: 130.5
  Hydrophobic surface: 207.019  Hydrophilic surface: 92.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.