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NCID-ZINC05707074

 MMsINC code: MMs02487913
Type: Neutral
Formula: C25H26O6
SMILES:   O1C(C)(C)C1CC\C(=C\COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C
)\C
InChI:   InChI=1/C25H26O6/c1-13(5-6-20-25(3,4)31-20)7-8-30-15-11-17-22(19(27)12-15)24(29)21-16(23(17)28)9-14(2)10-18(21)26/h7,9-12,20,26-27H,5-6,8H2,1-4H3/b13-7+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.477 g/mol  logS: -5.55121  SlogP: 4.46432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0213156  Sterimol/B1: 2.2988  Sterimol/B2: 3.56736  Sterimol/B3: 4.22468
  Sterimol/B4: 7.1543  Sterimol/L: 23.8113 
 
 Surface and Volume Properties
  Accessible surface: 741.413  Positive charged surface: 465.921  Negative charged surface: 275.492  Volume: 405.875
  Hydrophobic surface: 549.373  Hydrophilic surface: 192.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.