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NCID-ZINC05067064

 MMsINC code: MMs02436826
Type: Neutral
Formula: C8H13NO2
SMILES:   O1C2CN3C(CCC3)C12CO
InChI:   InChI=1/C8H13NO2/c10-5-8-6-2-1-3-9(6)4-7(8)11-8/h6-7,10H,1-5H2/t6-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=44.1534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.27859  SlogP: -0.4057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165926  Sterimol/B1: 2.50681  Sterimol/B2: 2.68344  Sterimol/B3: 3.65591
  Sterimol/B4: 5.23878  Sterimol/L: 10.083 
 
 Surface and Volume Properties
  Accessible surface: 333.06  Positive charged surface: 260.706  Negative charged surface: 72.3539  Volume: 155.25
  Hydrophobic surface: 237.739  Hydrophilic surface: 95.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02436827
NCID-ZINC05067064