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ASINEX-ZINC00850498

 MMsINC code: MMs00192265
Type: Neutral
Formula: C15H16N2O3
SMILES:   OC(=O)C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)C
InChI:   InChI=1/C15H16N2O3/c1-8-14-11(10-5-3-4-6-12(10)16-14)7-13(15(19)20)17(8)9(2)18/h3-6,8,13,16H,7H2,1-2H3,(H,19,20)/t8-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -2.38212  SlogP: 2.18217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12096  Sterimol/B1: 2.18618  Sterimol/B2: 2.33067  Sterimol/B3: 5.415
  Sterimol/B4: 6.28121  Sterimol/L: 13.116 
 
 Surface and Volume Properties
  Accessible surface: 474.368  Positive charged surface: 281.477  Negative charged surface: 187.743  Volume: 253.625
  Hydrophobic surface: 328.74  Hydrophilic surface: 145.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00192266
ASINEX-ZINC00850498