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NCID-ZINC05358517

 MMsINC code: MMs02454653
Type: Neutral
Formula: C23H26O6
SMILES:   O(C)c1cc2c(c(O)c1\C=C\C(C)C)c(O)c1c(CC(OC(=O)C)(CC1=O)C)c2
InChI:   InChI=1/C23H26O6/c1-12(2)6-7-16-18(28-5)9-14-8-15-10-23(4,29-13(3)24)11-17(25)19(15)22(27)20(14)21(16)26/h6-9,12,26-27H,10-11H2,1-5H3/b7-6+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.455 g/mol  logS: -5.84676  SlogP: 4.37947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735447  Sterimol/B1: 2.27188  Sterimol/B2: 3.82593  Sterimol/B3: 4.78356
  Sterimol/B4: 7.61842  Sterimol/L: 18.1625 
 
 Surface and Volume Properties
  Accessible surface: 672.485  Positive charged surface: 469.732  Negative charged surface: 191.005  Volume: 381.25
  Hydrophobic surface: 498.687  Hydrophilic surface: 173.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.