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PUBCHEM-ZINC05157219

 MMsINC code: MMs03213687
Type: Neutral
Formula: C4H8O3
SMILES:   O1CC1C(O)CO
InChI:   InChI=1/C4H8O3/c5-1-3(6)4-2-7-4/h3-6H,1-2H2/t3-,4+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.105 g/mol  logS: 0.52306  SlogP: -1.2616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153196  Sterimol/B1: 2.7946  Sterimol/B2: 2.85564  Sterimol/B3: 2.97881
  Sterimol/B4: 3.4427  Sterimol/L: 9.44351 
 
 Surface and Volume Properties
  Accessible surface: 269.615  Positive charged surface: 174.676  Negative charged surface: 94.9387  Volume: 97.5
  Hydrophobic surface: 149.15  Hydrophilic surface: 120.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.