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PUBCHEM-ZINC05757878

 MMsINC code: MMs03372817
Type: Neutral
Formula: C5H10O3
SMILES:   OC1C(C)C(O)C1O
InChI:   InChI=1/C5H10O3/c1-2-3(6)5(8)4(2)7/h2-8H,1H3/t2-,3-,4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.4647  SlogP: -1.2812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313433  Sterimol/B1: 2.67629  Sterimol/B2: 3.35018  Sterimol/B3: 3.37178
  Sterimol/B4: 4.35825  Sterimol/L: 8.34628 
 
 Surface and Volume Properties
  Accessible surface: 285.887  Positive charged surface: 150.004  Negative charged surface: 66.0019  Volume: 114.125
  Hydrophobic surface: 118.897  Hydrophilic surface: 166.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.