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AURORAFEINCHEMIE-ZINC00941366

 MMsINC code: MMs00447783
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1cc(ccc1)C
InChI:   InChI=1/C20H20N2O4/c1-13-5-4-6-15(9-13)26-12-19(23)22-18(20(24)25)10-14-11-21-17-8-3-2-7-16(14)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -4.19686  SlogP: 2.66719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967975  Sterimol/B1: 2.69738  Sterimol/B2: 4.919  Sterimol/B3: 6.15624
  Sterimol/B4: 6.66688  Sterimol/L: 15.8465 
 
 Surface and Volume Properties
  Accessible surface: 622.097  Positive charged surface: 360.45  Negative charged surface: 258.287  Volume: 336.75
  Hydrophobic surface: 450.595  Hydrophilic surface: 171.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00447784
AURORAFEINCHEMIE-ZINC00941366