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ASINEX-ZINC00269970

 MMsINC code: MMs00104257
Type: Neutral
Formula: C16H16N2O4
SMILES:   o1nc(-c2ccccc2)c(C(=O)N2CCCC2C(O)=O)c1C
InChI:   InChI=1/C16H16N2O4/c1-10-13(14(17-22-10)11-6-3-2-4-7-11)15(19)18-9-5-8-12(18)16(20)21/h2-4,6-7,12H,5,8-9H2,1H3,(H,20,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.314 g/mol  logS: -3.32816  SlogP: 2.33922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168433  Sterimol/B1: 2.5285  Sterimol/B2: 3.33288  Sterimol/B3: 4.70325
  Sterimol/B4: 9.08999  Sterimol/L: 12.7522 
 
 Surface and Volume Properties
  Accessible surface: 496.394  Positive charged surface: 288.564  Negative charged surface: 207.829  Volume: 277.875
  Hydrophobic surface: 379.166  Hydrophilic surface: 117.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00104258
ASINEX-ZINC00269970