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PUBCHEM-ZINC00098515

 MMsINC code: MMs02632633
Type: Ionized
Formula: C18H17N2O4-
SMILES:   O(CC(O)Cn1c2c(nc1C)cccc2)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C18H18N2O4/c1-12-19-16-4-2-3-5-17(16)20(12)10-14(21)11-24-15-8-6-13(7-9-15)18(22)23/h2-9,14,21H,10-11H2,1H3,(H,22,23)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.344 g/mol  logS: -3.56291  SlogP: 1.41452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560344  Sterimol/B1: 2.39345  Sterimol/B2: 3.22392  Sterimol/B3: 4.27102
  Sterimol/B4: 7.62326  Sterimol/L: 18.8111 
 
 Surface and Volume Properties
  Accessible surface: 582.977  Positive charged surface: 314.397  Negative charged surface: 268.581  Volume: 307.625
  Hydrophobic surface: 432.195  Hydrophilic surface: 150.782
 
 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:


MMs02632632
PUBCHEM-ZINC00098515