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PUBCHEM-ZINC06020285

 MMsINC code: MMs03495342
Type: Neutral
Formula: C5H12O3
SMILES:   OC(C(CO)CO)C
InChI:   InChI=1/C5H12O3/c1-4(8)5(2-6)3-7/h4-8H,2-3H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.148 g/mol  logS: 0.61354  SlogP: -1.032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147259  Sterimol/B1: 2.70926  Sterimol/B2: 2.99653  Sterimol/B3: 3.19029
  Sterimol/B4: 4.25127  Sterimol/L: 9.12586 
 
 Surface and Volume Properties
  Accessible surface: 305.944  Positive charged surface: 244.459  Negative charged surface: 61.4854  Volume: 122
  Hydrophobic surface: 148.85  Hydrophilic surface: 157.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.