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PUBCHEM-ZINC05848237

 MMsINC code: MMs03415086
Type: Neutral
Formula: C6H12O3
SMILES:   O1CCC(O)CC1CO
InChI:   InChI=1/C6H12O3/c7-4-6-3-5(8)1-2-9-6/h5-8H,1-4H2/t5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: 0.11952  SlogP: -0.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19174  Sterimol/B1: 2.57014  Sterimol/B2: 3.53931  Sterimol/B3: 3.73532
  Sterimol/B4: 4.02164  Sterimol/L: 9.76208 
 
 Surface and Volume Properties
  Accessible surface: 308.109  Positive charged surface: 253.631  Negative charged surface: 54.4782  Volume: 128.875
  Hydrophobic surface: 204.863  Hydrophilic surface: 103.246
 
 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.