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PUBCHEM-ZINC05132491

 MMsINC code: MMs03207446
Type: Neutral
Formula: C19H26O5
SMILES:   O1C2\C=C(/C)\C(O)CC\C(=C\C(OC(=O)C(C)C)C2C(=C)C1=O)\C
InChI:   InChI=1/C19H26O5/c1-10(2)18(21)23-15-8-11(3)6-7-14(20)12(4)9-16-17(15)13(5)19(22)24-16/h8-10,14-17,20H,5-7H2,1-4H3/b11-8-,12-9+/t14-,15-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.412 g/mol  logS: -2.6179  SlogP: 2.6993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208344  Sterimol/B1: 2.50393  Sterimol/B2: 2.53148  Sterimol/B3: 6.54394
  Sterimol/B4: 8.26375  Sterimol/L: 13.178 
 
 Surface and Volume Properties
  Accessible surface: 545.246  Positive charged surface: 359.243  Negative charged surface: 186.002  Volume: 329.5
  Hydrophobic surface: 358.801  Hydrophilic surface: 186.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.