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NCID-ZINC05461920

 MMsINC code: MMs02464057
Type: Neutral
Formula: C21H22O6
SMILES:   O1C2C=C(C3OC3C(Cc3oc(cc3C(OC)=O)C2C(C)=C)C(C)=C)C1=O
InChI:   InChI=1/C21H22O6/c1-9(2)11-6-14-12(20(22)24-5)7-15(25-14)17(10(3)4)16-8-13(21(23)26-16)19-18(11)27-19/h7-8,11,16-19H,1,3,6H2,2,4-5H3/t11-,16+,17-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.401 g/mol  logS: -5.1651  SlogP: 3.09347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.203798  Sterimol/B1: 2.38904  Sterimol/B2: 2.57836  Sterimol/B3: 5.80202
  Sterimol/B4: 10.435  Sterimol/L: 13.2263 
 
 Surface and Volume Properties
  Accessible surface: 583.938  Positive charged surface: 378.918  Negative charged surface: 205.02  Volume: 346.375
  Hydrophobic surface: 413.602  Hydrophilic surface: 170.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.