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PUBCHEM-ZINC02557032

 MMsINC code: MMs02900588
Type: Neutral
Formula: C4H10O3
SMILES:   OCC(CO)CO
InChI:   InChI=1/C4H10O3/c5-1-4(2-6)3-7/h4-7H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.121 g/mol  logS: 0.94075  SlogP: -1.4205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161486  Sterimol/B1: 2.6451  Sterimol/B2: 3.05307  Sterimol/B3: 3.09899
  Sterimol/B4: 4.39598  Sterimol/L: 8.902 
 
 Surface and Volume Properties
  Accessible surface: 281.505  Positive charged surface: 239.179  Negative charged surface: 42.3269  Volume: 103.5
  Hydrophobic surface: 140.52  Hydrophilic surface: 140.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.