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AURORAFEINCHEMIE-ZINC02627673

 MMsINC code: MMs00455205
Type: Neutral
Formula: C24H20N2O5
SMILES:   o1cccc1C(=O)NC(Cc1ccccc1)C(OCC(=O)c1c2c([nH]c1)cccc2)=O
InChI:   InChI=1/C24H20N2O5/c27-21(18-14-25-19-10-5-4-9-17(18)19)15-31-24(29)20(13-16-7-2-1-3-8-16)26-23(28)22-11-6-12-30-22/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)=98.3386 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: 0.0200237  Sterimol/B1: 2.73278  Sterimol/B2: 3.11452  Sterimol/B3: 3.35168
  Sterimol/B4: 9.19548  Sterimol/L: 20.5925 
 
 Surface and Volume Properties
  Accessible surface: 699.591  Positive charged surface: 376.79  Negative charged surface: 315.974  Volume: 387.125
  Hydrophobic surface: 553.784  Hydrophilic surface: 145.807
 
 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.