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PUBCHEM-ZINC06468460

 MMsINC code: MMs03750084
Type: Neutral
Formula: C8H14O5
SMILES:   O1C(C)C(OC(=O)C)C(O)CC1O
InChI:   InChI=1/C8H14O5/c1-4-8(13-5(2)9)6(10)3-7(11)12-4/h4,6-8,10-11H,3H2,1-2H3/t4-,6-,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: -0.30218  SlogP: -0.5938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275416  Sterimol/B1: 2.22241  Sterimol/B2: 3.07851  Sterimol/B3: 3.84041
  Sterimol/B4: 6.95272  Sterimol/L: 10.6046 
 
 Surface and Volume Properties
  Accessible surface: 382.247  Positive charged surface: 269.775  Negative charged surface: 112.472  Volume: 172.625
  Hydrophobic surface: 228.545  Hydrophilic surface: 153.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.