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NCID-ZINC01718990

 MMsINC code: MMs02344206
Type: Neutral
Formula: C8H14O5
SMILES:   O(C(C(OCC)=O)C)C(=O)C(O)C
InChI:   InChI=1/C8H14O5/c1-4-12-8(11)6(3)13-7(10)5(2)9/h5-6,9H,4H2,1-3H3/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: -1.18597  SlogP: -0.138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747198  Sterimol/B1: 3.11412  Sterimol/B2: 3.27195  Sterimol/B3: 3.46025
  Sterimol/B4: 3.93792  Sterimol/L: 13.717 
 
 Surface and Volume Properties
  Accessible surface: 419.458  Positive charged surface: 280.161  Negative charged surface: 139.296  Volume: 179.375
  Hydrophobic surface: 238.241  Hydrophilic surface: 181.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.