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NCID-ZINC05493323

 MMsINC code: MMs02466750
Type: Neutral
Formula: C19H26O6
SMILES:   O1C2\C=C(/CC\C=C(/CC(OC(=O)C(C)C)C2C(=C)C1=O)\CO)\CO
InChI:   InChI=1/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5-,14-8-/t15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.411 g/mol  logS: -1.96271  SlogP: 1.6733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34331  Sterimol/B1: 3.11088  Sterimol/B2: 4.56601  Sterimol/B3: 6.60985
  Sterimol/B4: 6.83866  Sterimol/L: 13.1672 
 
 Surface and Volume Properties
  Accessible surface: 558.877  Positive charged surface: 358.837  Negative charged surface: 200.04  Volume: 345.375
  Hydrophobic surface: 295.421  Hydrophilic surface: 263.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.