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NCID-ZINC05641280

 MMsINC code: MMs02482209
Type: Neutral
Formula: C20H26O5
SMILES:   O1C2\C=C(/CC\C=C(/CC(OC(=O)\C(=C\C)\CO)C2C(=C)C1=O)\C)\C
InChI:   InChI=1/C20H26O5/c1-5-15(11-21)20(23)25-17-10-13(3)8-6-7-12(2)9-16-18(17)14(4)19(22)24-16/h5,8-9,16-18,21H,4,6-7,10-11H2,1-3H3/b12-9+,13-8+,15-5+/t16-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.423 g/mol  logS: -3.54564  SlogP: 3.0111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321854  Sterimol/B1: 2.72413  Sterimol/B2: 4.55323  Sterimol/B3: 4.64375
  Sterimol/B4: 8.09046  Sterimol/L: 13.7633 
 
 Surface and Volume Properties
  Accessible surface: 543.281  Positive charged surface: 348.024  Negative charged surface: 195.257  Volume: 350.375
  Hydrophobic surface: 378.611  Hydrophilic surface: 164.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.