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NCID-ZINC01587173

 MMsINC code: MMs02243096
Type: Neutral
Formula: C24H24N2O7
SMILES:   O1c2cc(C(Nc3ncccc3)c3cc(OC)c(OC)c(OC)c3)c(OC(=O)C)cc2OC1
InChI:   InChI=1/C24H24N2O7/c1-14(27)33-17-12-19-18(31-13-32-19)11-16(17)23(26-22-7-5-6-8-25-22)15-9-20(28-2)24(30-4)21(10-15)29-3/h5-12,23H,13H2,1-4H3,(H,25,26)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.463 g/mol  logS: -4.23002  SlogP: 4.0584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.429349  Sterimol/B1: 2.06621  Sterimol/B2: 5.02367  Sterimol/B3: 6.92261
  Sterimol/B4: 10.3109  Sterimol/L: 15.6344 
 
 Surface and Volume Properties
  Accessible surface: 699.799  Positive charged surface: 524.512  Negative charged surface: 175.287  Volume: 416.625
  Hydrophobic surface: 578.706  Hydrophilic surface: 121.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.