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AURORAFEINCHEMIE-ZINC05631484

 MMsINC code: MMs00476311
Type: Ionized
Formula: C18H17N2O4-
SMILES:   OC=1CCC(=O)C=1/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/h2-5,9,14,19,21H,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)=73.7527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.344 g/mol  logS: -2.8331  SlogP: 1.46477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100377  Sterimol/B1: 2.30098  Sterimol/B2: 3.95221  Sterimol/B3: 5.63202
  Sterimol/B4: 6.34044  Sterimol/L: 15.3425 
 
 Surface and Volume Properties
  Accessible surface: 556.905  Positive charged surface: 321.651  Negative charged surface: 231.379  Volume: 307
  Hydrophobic surface: 370.262  Hydrophilic surface: 186.643
 
 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:


MMs00476306
AURORAFEINCHEMIE-ZINC05631484