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ACROSORGANICS-ZINC04202249

 MMsINC code: MMs00016668
Type: Neutral
Formula: C5H9NO2
SMILES:   O=C1NC(CC1)CO
InChI:   InChI=1/C5H9NO2/c7-3-4-1-2-5(8)6-4/h4,7H,1-3H2,(H,6,8)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=11.6743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: 0.2069  SlogP: -0.7427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141824  Sterimol/B1: 2.34373  Sterimol/B2: 2.73576  Sterimol/B3: 3.0822
  Sterimol/B4: 4.95101  Sterimol/L: 8.95854 
 
 Surface and Volume Properties
  Accessible surface: 285.136  Positive charged surface: 209.48  Negative charged surface: 75.6562  Volume: 109.875
  Hydrophobic surface: 157.46  Hydrophilic surface: 127.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.