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IBS-ZINC03881340

 MMsINC code: MMs01871220
Type: Neutral
Formula: C4H8O3
SMILES:   O1CC(O)C(O)C1
InChI:   InChI=1/C4H8O3/c5-3-1-7-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.105 g/mol  logS: 0.52306  SlogP: -1.2616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261931  Sterimol/B1: 2.42057  Sterimol/B2: 2.50039  Sterimol/B3: 2.95249
  Sterimol/B4: 3.95468  Sterimol/L: 7.59866 
 
 Surface and Volume Properties
  Accessible surface: 257.838  Positive charged surface: 203.809  Negative charged surface: 54.0284  Volume: 96.125
  Hydrophobic surface: 140.421  Hydrophilic surface: 117.417
 
 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.