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AURORAFEINCHEMIE-ZINC03378469

 MMsINC code: MMs00456154
Type: Neutral
Formula: C22H20N2O5
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)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.411 g/mol  logS: -5.2033  SlogP: 3.27724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749255  Sterimol/B1: 3.97819  Sterimol/B2: 3.99552  Sterimol/B3: 5.79383
  Sterimol/B4: 6.0604  Sterimol/L: 17.6722 
 
 Surface and Volume Properties
  Accessible surface: 651.045  Positive charged surface: 400.086  Negative charged surface: 243.681  Volume: 365.25
  Hydrophobic surface: 475.761  Hydrophilic surface: 175.284
 
 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


MMs00456155
AURORAFEINCHEMIE-ZINC03378469