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PUBCHEM-ZINC04214317

 MMsINC code: MMs03101940
Type: Neutral
Formula: C25H22O10
SMILES:   O1c2c(cc(cc2O)C2Oc3c(C(=O)C2O)c(O)cc(O)c3)C(CO)C1c1cc(OC)c(O
)cc1
InChI:   InChI=1/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.441 g/mol  logS: -3.73112  SlogP: 2.5955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569423  Sterimol/B1: 2.54581  Sterimol/B2: 4.81709  Sterimol/B3: 5.03693
  Sterimol/B4: 6.8804  Sterimol/L: 20.5873 
 
 Surface and Volume Properties
  Accessible surface: 734.462  Positive charged surface: 505.138  Negative charged surface: 229.323  Volume: 412
  Hydrophobic surface: 405.548  Hydrophilic surface: 328.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.