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PUBCHEM-ZINC02045369

 MMsINC code: MMs02864661
Type: Neutral
Formula: C5H12O3
SMILES:   OC(CCCO)CO
InChI:   InChI=1/C5H12O3/c6-3-1-2-5(8)4-7/h5-8H,1-4H2/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.148 g/mol  logS: 0.61354  SlogP: -0.8879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944243  Sterimol/B1: 2.57118  Sterimol/B2: 3.10395  Sterimol/B3: 3.1478
  Sterimol/B4: 3.32828  Sterimol/L: 11.5919 
 
 Surface and Volume Properties
  Accessible surface: 314.932  Positive charged surface: 249.356  Negative charged surface: 65.5763  Volume: 122.125
  Hydrophobic surface: 167.458  Hydrophilic surface: 147.474
 
 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.