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PUBCHEM-ZINC01531876

 MMsINC code: MMs02813457
Type: Neutral
Formula: C23H22O7
SMILES:   O1c2c(C=CC1(C)C)c1OC3COc4c(cc(OC)c(OC)c4)C3(O)C(=O)c1cc2
InChI:   InChI=1/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.422 g/mol  logS: -5.08737  SlogP: 3.4234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276587  Sterimol/B1: 4.24285  Sterimol/B2: 4.44212  Sterimol/B3: 6.96641
  Sterimol/B4: 7.03935  Sterimol/L: 14.2944 
 
 Surface and Volume Properties
  Accessible surface: 632.289  Positive charged surface: 462.258  Negative charged surface: 170.031  Volume: 372
  Hydrophobic surface: 495.585  Hydrophilic surface: 136.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.