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PUBCHEM-ZINC05134470

 MMsINC code: MMs03209437
Type: Neutral
Formula: C8H14O3
SMILES:   O1CC1C1CC(O)C(O)CC1
InChI:   InChI=1/C8H14O3/c9-6-2-1-5(3-7(6)10)8-4-11-8/h5-10H,1-4H2/t5-,6+,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.30742  SlogP: -0.0929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234258  Sterimol/B1: 2.70122  Sterimol/B2: 3.12239  Sterimol/B3: 3.35719
  Sterimol/B4: 4.8872  Sterimol/L: 10.1458 
 
 Surface and Volume Properties
  Accessible surface: 337.918  Positive charged surface: 237.942  Negative charged surface: 99.9757  Volume: 155.25
  Hydrophobic surface: 230.753  Hydrophilic surface: 107.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.