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NCID-ZINC04783172

 MMsINC code: MMs02405642
Type: Neutral
Formula: C28H14O8
SMILES:   Oc1c2c(ccc1O)C(=O)c1c(cc(cc1)-c1cc3c(cc1)C(=O)c1c(c(O)c(O)cc
1)C3=O)C2=O
InChI:   InChI=1/C28H14O8/c29-19-7-5-15-21(27(19)35)25(33)17-9-11(1-3-13(17)23(15)31)12-2-4-14-18(10-12)26(34)22-16(24(14)32)6-8-20(30)28(22)36/h1-10,29-30,35-36H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.412 g/mol  logS: -7.3637  SlogP: 3.7268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00605423  Sterimol/B1: 2.20014  Sterimol/B2: 3.01061  Sterimol/B3: 3.19541
  Sterimol/B4: 6.51135  Sterimol/L: 21.5804 
 
 Surface and Volume Properties
  Accessible surface: 680.064  Positive charged surface: 352.475  Negative charged surface: 317.208  Volume: 403.5
  Hydrophobic surface: 368.691  Hydrophilic surface: 311.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.