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ASINEX-ZINC00087247

 MMsINC code: MMs00072563
Type: Neutral
Formula: C18H18N2O4
SMILES:   o1c(C)c(cc1C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C18H18N2O4/c1-10-7-14(11(2)24-10)17(21)20-16(18(22)23)8-12-9-19-15-6-4-3-5-13(12)15/h3-7,9,16,19H,8H2,1-2H3,(H,20,21)(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -3.87155  SlogP: 2.80341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208677  Sterimol/B1: 2.89309  Sterimol/B2: 3.15176  Sterimol/B3: 6.10428
  Sterimol/B4: 8.40276  Sterimol/L: 14.5219 
 
 Surface and Volume Properties
  Accessible surface: 576.341  Positive charged surface: 329.668  Negative charged surface: 242.93  Volume: 307.75
  Hydrophobic surface: 415.446  Hydrophilic surface: 160.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00072564
ASINEX-ZINC00087247