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CHEMDIV-ZINC01774455

MMsINC code: MMs00868016

Type: Neutral
Formula: C24H22N2O6
SMILES:   O1c2c(ccc(OCC(=O)NC(Cc3c4c([nH]c3)cccc4)C(OC)=O)c2)C(=CC1=O)
C
InChI:   InChI=1/C24H22N2O6/c1-14-9-23(28)32-21-11-16(7-8-17(14)21)31-13-22(27)26-20(24(29)30-2)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,20,25H,10,13H2,1-2H3,(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.448 g/mol  logS: -5.85179  SlogP: 2.76947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083483  Sterimol/B1: 2.61679  Sterimol/B2: 5.70084  Sterimol/B3: 6.39763
  Sterimol/B4: 7.61007  Sterimol/L: 18.4862 
 
 Surface and Volume Properties
  Accessible surface: 731.832  Positive charged surface: 442.211  Negative charged surface: 285.897  Volume: 399
  Hydrophobic surface: 550.779  Hydrophilic surface: 181.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1

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Ions/Tautomers related molecules: no related molecules available.