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AURORAFEINCHEMIE-ZINC04090873

 MMsINC code: MMs00468634
Type: Ionized
Formula: C21H19N2O5-
SMILES:   O(C)c1cc(ccc1O)\C=C\C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C21H20N2O5/c1-28-19-10-13(6-8-18(19)24)7-9-20(25)23-17(21(26)27)11-14-12-22-16-5-3-2-4-15(14)16/h2-10,12,17,22,24H,11H2,1H3,(H,23,25)(H,26,27)/p-1/b9-7+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.392 g/mol  logS: -4.10082  SlogP: 1.37267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14923  Sterimol/B1: 2.21307  Sterimol/B2: 5.25349  Sterimol/B3: 6.52071
  Sterimol/B4: 6.89934  Sterimol/L: 15.4707 
 
 Surface and Volume Properties
  Accessible surface: 622.637  Positive charged surface: 383.978  Negative charged surface: 236.142  Volume: 352.875
  Hydrophobic surface: 421.035  Hydrophilic surface: 201.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00468633
AURORAFEINCHEMIE-ZINC04090873