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PUBCHEM-ZINC03022618

 MMsINC code: MMs02981503
Type: Neutral
Formula: C25H22O9
SMILES:   O1c2cc(ccc2OC(CO)C1c1cc(OC)c(O)cc1)C1Oc2c(C(=O)C1)c(O)cc(O)c
2
InChI:   InChI=1/C25H22O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)32-18-5-3-12(6-21(18)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)33-19/h2-9,19,23,25-29H,10-11H2,1H3/t19-,23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.442 g/mol  logS: -4.31832  SlogP: 3.5829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700324  Sterimol/B1: 3.11253  Sterimol/B2: 3.29631  Sterimol/B3: 6.16109
  Sterimol/B4: 7.59478  Sterimol/L: 20.6231 
 
 Surface and Volume Properties
  Accessible surface: 730.891  Positive charged surface: 486.22  Negative charged surface: 244.671  Volume: 408.75
  Hydrophobic surface: 468.592  Hydrophilic surface: 262.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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: 0
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Ions/Tautomers related molecules: no related molecules available.