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NCID-ZINC06009944

 MMsINC code: MMs02516656
Type: Neutral
Formula: C24H26O7
SMILES:   O(C)c1cc(cc(OC)c1O)\C=C\1/CCC\C(=C\c2cc(OC)c(O)c(OC)c2)\C/1=
O
InChI:   InChI=1/C24H26O7/c1-28-18-10-14(11-19(29-2)23(18)26)8-16-6-5-7-17(22(16)25)9-15-12-20(30-3)24(27)21(13-15)31-4/h8-13,26-27H,5-7H2,1-4H3/b16-8+,17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.465 g/mol  logS: -4.39403  SlogP: 4.3522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0428075  Sterimol/B1: 2.45422  Sterimol/B2: 2.88627  Sterimol/B3: 5.06058
  Sterimol/B4: 9.29415  Sterimol/L: 18.4649 
 
 Surface and Volume Properties
  Accessible surface: 716.395  Positive charged surface: 551.523  Negative charged surface: 164.873  Volume: 399.75
  Hydrophobic surface: 550.48  Hydrophilic surface: 165.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.