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CHEMBRIDGE-ZINC00372384

MMsINC code: MMs00610913

Type: Neutral
Formula: C14H20O5
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(OC)=O
InChI:   InChI=1/C14H20O5/c1-5-17-11-8-10(14(15)16-4)9-12(18-6-2)13(11)19-7-3/h8-9H,5-7H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.8861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.309 g/mol  logS: -2.89938  SlogP: 2.6693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467659  Sterimol/B1: 2.49228  Sterimol/B2: 2.56108  Sterimol/B3: 3.10142
  Sterimol/B4: 9.16988  Sterimol/L: 13.225 
 
 Surface and Volume Properties
  Accessible surface: 552.724  Positive charged surface: 421.769  Negative charged surface: 130.955  Volume: 265.375
  Hydrophobic surface: 430.429  Hydrophilic surface: 122.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.