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NCID-ZINC05395432

 MMsINC code: MMs02458676
Type: Neutral
Formula: C23H24N2O8
SMILES:   O(C)c1c(OC)cc(cc1OC)C(OC(CC1(c2ccccc2)C(=O)NC(=O)NC1=O)C)=O
InChI:   InChI=1/C23H24N2O8/c1-13(33-19(26)14-10-16(30-2)18(32-4)17(11-14)31-3)12-23(15-8-6-5-7-9-15)20(27)24-22(29)25-21(23)28/h5-11,13H,12H2,1-4H3,(H2,24,25,27,28,29)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.451 g/mol  logS: -4.96247  SlogP: 1.9518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148941  Sterimol/B1: 2.0544  Sterimol/B2: 2.68194  Sterimol/B3: 7.86019
  Sterimol/B4: 7.94561  Sterimol/L: 17.3993 
 
 Surface and Volume Properties
  Accessible surface: 681.004  Positive charged surface: 461.34  Negative charged surface: 219.664  Volume: 411
  Hydrophobic surface: 503.388  Hydrophilic surface: 177.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.