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NCID-ZINC05833619

 MMsINC code: MMs02504150
Type: Neutral
Formula: C25H20O8
SMILES:   O1c2c3c(OC(=CC3=O)c3ccccc3)cc(O)c2OC(CO)C1c1cc(OC)c(O)cc1
InChI:   InChI=1/C25H20O8/c1-30-19-9-14(7-8-15(19)27)23-21(12-26)32-24-17(29)11-20-22(25(24)33-23)16(28)10-18(31-20)13-5-3-2-4-6-13/h2-11,21,23,26-27,29H,12H2,1H3/t21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.427 g/mol  logS: -5.68993  SlogP: 3.6915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0452994  Sterimol/B1: 2.17183  Sterimol/B2: 4.25964  Sterimol/B3: 6.0915
  Sterimol/B4: 7.3335  Sterimol/L: 19.7101 
 
 Surface and Volume Properties
  Accessible surface: 704.077  Positive charged surface: 455.135  Negative charged surface: 248.942  Volume: 395.375
  Hydrophobic surface: 504.285  Hydrophilic surface: 199.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.