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CHEMDIV-ZINC02937308

 MMsINC code: MMs00894031
Type: Neutral
Formula: C24H20N2O5
SMILES:   o1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC(=O)c1ccccc1)=O
InChI:   InChI=1/C24H20N2O5/c27-21(16-7-2-1-3-8-16)15-31-24(29)20(26-23(28)22-11-6-12-30-22)13-17-14-25-19-10-5-4-9-18(17)19/h1-12,14,20,25H,13,15H2,(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.433 g/mol  logS: -5.90927  SlogP: 3.52807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266697  Sterimol/B1: 2.74672  Sterimol/B2: 3.86796  Sterimol/B3: 6.03624
  Sterimol/B4: 6.42175  Sterimol/L: 19.6854 
 
 Surface and Volume Properties
  Accessible surface: 686.524  Positive charged surface: 374.327  Negative charged surface: 309.009  Volume: 387.25
  Hydrophobic surface: 539.97  Hydrophilic surface: 146.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.