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PUBCHEM-ZINC02244233

 MMsINC code: MMs02884605
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5271 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: 0.190301  Sterimol/B1: 2.37733  Sterimol/B2: 2.52928  Sterimol/B3: 3.90107
  Sterimol/B4: 4.94567  Sterimol/L: 9.10859 
 
 Surface and Volume Properties
  Accessible surface: 300.071  Positive charged surface: 203.054  Negative charged surface: 97.0172  Volume: 118.875
  Hydrophobic surface: 83.0636  Hydrophilic surface: 217.0074
 
 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.