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PUBCHEM-ZINC06158192

 MMsINC code: MMs03569199
Type: Neutral
Formula: C5H9NO3
SMILES:   OC(=O)C1(N)CC1CO
InChI:   InChI=1/C5H9NO3/c6-5(4(8)9)1-3(5)2-7/h3,7H,1-2,6H2,(H,8,9)/t3-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=24.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: 0.49786  SlogP: -1.2193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237505  Sterimol/B1: 2.33703  Sterimol/B2: 2.53246  Sterimol/B3: 4.11241
  Sterimol/B4: 4.74008  Sterimol/L: 9.15017 
 
 Surface and Volume Properties
  Accessible surface: 300.372  Positive charged surface: 209.454  Negative charged surface: 90.918  Volume: 119.5
  Hydrophobic surface: 83.3452  Hydrophilic surface: 217.0268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.