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NCID-ZINC01728234

 MMsINC code: MMs02351661
Type: Neutral
Formula: C9H17NO2
SMILES:   OCC1(NC(=O)C)CCCCC1
InChI:   InChI=1/C9H17NO2/c1-8(12)10-9(7-11)5-3-2-4-6-9/h11H,2-7H2,1H3,(H,10,12)

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Potential Energy
Epot(MMFF94)=29.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.03907  SlogP: 0.8177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334006  Sterimol/B1: 2.13672  Sterimol/B2: 3.09346  Sterimol/B3: 3.97993
  Sterimol/B4: 6.11798  Sterimol/L: 9.9729 
 
 Surface and Volume Properties
  Accessible surface: 368.369  Positive charged surface: 278.734  Negative charged surface: 89.6349  Volume: 178.25
  Hydrophobic surface: 296.285  Hydrophilic surface: 72.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.