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CHEMBRIDGE-ZINC04950261

MMsINC code: MMs00813583

Type: Neutral
Formula: C20H30O5
SMILES:   O(CCCCCC(C(OCC)=O)C(OCC)=O)c1cc(ccc1C)C
InChI:   InChI=1/C20H30O5/c1-5-23-19(21)17(20(22)24-6-2)10-8-7-9-13-25-18-14-15(3)11-12-16(18)4/h11-12,14,17H,5-10,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.455 g/mol  logS: -4.41742  SlogP: 3.98504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287001  Sterimol/B1: 2.33436  Sterimol/B2: 2.81  Sterimol/B3: 4.03664
  Sterimol/B4: 7.90953  Sterimol/L: 20.645 
 
 Surface and Volume Properties
  Accessible surface: 701.031  Positive charged surface: 510.117  Negative charged surface: 190.913  Volume: 366.625
  Hydrophobic surface: 599.826  Hydrophilic surface: 101.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.