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AURORAFEINCHEMIE-ZINC03378469

 MMsINC code: MMs00456155
Type: Ionized
Formula: C22H19N2O5-
SMILES:   o1cc(c2c1cc(OC)cc2)CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C22H20N2O5/c1-28-15-6-7-17-14(12-29-20(17)10-15)9-21(25)24-19(22(26)27)8-13-11-23-18-5-3-2-4-16(13)18/h2-7,10-12,19,23H,8-9H2,1H3,(H,24,25)(H,26,27)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.403 g/mol  logS: -5.46375  SlogP: 1.94254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848093  Sterimol/B1: 4.11155  Sterimol/B2: 4.41325  Sterimol/B3: 5.71644
  Sterimol/B4: 6.12925  Sterimol/L: 17.1046 
 
 Surface and Volume Properties
  Accessible surface: 630.406  Positive charged surface: 368.376  Negative charged surface: 254.998  Volume: 366.875
  Hydrophobic surface: 466.924  Hydrophilic surface: 163.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00456154
AURORAFEINCHEMIE-ZINC03378469