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PUBCHEM-ZINC03177184

 MMsINC code: MMs03005452
Type: Neutral
Formula: C27H20O8
SMILES:   O1c2c(cccc2)C(=O)C(C(C2C(=O)c3c(OC2=O)cccc3)c2cc(OC)c(OC)cc2
)C1=O
InChI:   InChI=1/C27H20O8/c1-32-19-12-11-14(13-20(19)33-2)21(22-24(28)15-7-3-5-9-17(15)34-26(22)30)23-25(29)16-8-4-6-10-18(16)35-27(23)31/h3-13,21-23H,1-2H3/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.449 g/mol  logS: -6.92017  SlogP: 3.6236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293577  Sterimol/B1: 4.36636  Sterimol/B2: 4.72096  Sterimol/B3: 6.14919
  Sterimol/B4: 8.25222  Sterimol/L: 16.3821 
 
 Surface and Volume Properties
  Accessible surface: 669.266  Positive charged surface: 409.696  Negative charged surface: 259.57  Volume: 415.5
  Hydrophobic surface: 527.8  Hydrophilic surface: 141.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.