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AURORAFEINCHEMIE-ZINC05631484

 MMsINC code: MMs00476309
Type: Ionized
Formula: C18H17N2O4-
SMILES:   O=C1CCC(=O)C1/C(=N/C(Cc1c2c([nH]c1)cccc2)C(=O)[O-])/C
InChI:   InChI=1/C18H18N2O4/c1-10(17-15(21)6-7-16(17)22)20-14(18(23)24)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,9,14,17,19H,6-8H2,1H3,(H,23,24)/p-1/b20-10+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.344 g/mol  logS: -2.73144  SlogP: 0.83797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161828  Sterimol/B1: 2.37914  Sterimol/B2: 4.50337  Sterimol/B3: 5.67174
  Sterimol/B4: 6.31201  Sterimol/L: 14.9 
 
 Surface and Volume Properties
  Accessible surface: 538.428  Positive charged surface: 292.695  Negative charged surface: 243.183  Volume: 304.875
  Hydrophobic surface: 358.608  Hydrophilic surface: 179.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00476306
AURORAFEINCHEMIE-ZINC05631484