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ACROSORGANICS-ZINC02539209

 MMsINC code: MMs00014012
Type: Neutral
Formula: C16H20N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -2.93667  SlogP: 2.68827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177936  Sterimol/B1: 3.6113  Sterimol/B2: 4.12259  Sterimol/B3: 6.18204
  Sterimol/B4: 6.3594  Sterimol/L: 12.3023 
 
 Surface and Volume Properties
  Accessible surface: 544.581  Positive charged surface: 342.74  Negative charged surface: 199.343  Volume: 290.75
  Hydrophobic surface: 337.255  Hydrophilic surface: 207.326
 
 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


MMs00014013
ACROSORGANICS-ZINC02539209