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PUBCHEM-ZINC05191554

 MMsINC code: MMs03222345
Type: Neutral
Formula: C5H10O3
SMILES:   O1C(CCC1O)CO
InChI:   InChI=1/C5H10O3/c6-3-4-1-2-5(7)8-4/h4-7H,1-3H2/t4-,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.23879  SlogP: -0.5239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149031  Sterimol/B1: 2.29562  Sterimol/B2: 2.87852  Sterimol/B3: 2.9888
  Sterimol/B4: 4.98356  Sterimol/L: 9.12396 
 
 Surface and Volume Properties
  Accessible surface: 296.44  Positive charged surface: 230.224  Negative charged surface: 66.2167  Volume: 114.375
  Hydrophobic surface: 176.032  Hydrophilic surface: 120.408
 
 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.