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NCID-ZINC00396311

 MMsINC code: MMs02215513
Type: Neutral
Formula: C5H11NO
SMILES:   O=CNC(CC)C
InChI:   InChI=1/C5H11NO/c1-3-5(2)6-4-7/h4-5H,3H2,1-2H3,(H,6,7)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.35299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -0.51558  SlogP: 0.5309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219734  Sterimol/B1: 2.6961  Sterimol/B2: 2.9735  Sterimol/B3: 3.05741
  Sterimol/B4: 4.6461  Sterimol/L: 8.60486 
 
 Surface and Volume Properties
  Accessible surface: 288.204  Positive charged surface: 211.558  Negative charged surface: 76.6458  Volume: 113.625
  Hydrophobic surface: 172.243  Hydrophilic surface: 115.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.