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PUBCHEM-ZINC03871814

 MMsINC code: MMs03080729
Type: Neutral
Formula: C24H26O7
SMILES:   O1C(Cc2cc(CC=C(C)C)c(O)cc2)(C(OC)=O)C(C(O)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C24H26O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,20-21,25-27H,6,13H2,1-3H3/t20-,21+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.465 g/mol  logS: -4.98154  SlogP: 2.76224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671451  Sterimol/B1: 2.36115  Sterimol/B2: 4.9861  Sterimol/B3: 5.29179
  Sterimol/B4: 5.6553  Sterimol/L: 19.1261 
 
 Surface and Volume Properties
  Accessible surface: 661.963  Positive charged surface: 441.485  Negative charged surface: 220.477  Volume: 398.875
  Hydrophobic surface: 469.711  Hydrophilic surface: 192.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.