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PUBCHEM-ZINC05950621

 MMsINC code: MMs03457235
Type: Neutral
Formula: C17H20N2O3
SMILES:   Oc1ccc(NNc2ccccc2C(O)=O)cc1C(C)(C)C
InChI:   InChI=1/C17H20N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,18-20H,1-3H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=106.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -3.8345  SlogP: 3.8269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031416  Sterimol/B1: 2.93753  Sterimol/B2: 3.58065  Sterimol/B3: 3.66549
  Sterimol/B4: 6.93658  Sterimol/L: 15.4307 
 
 Surface and Volume Properties
  Accessible surface: 545.135  Positive charged surface: 326.48  Negative charged surface: 218.655  Volume: 291.5
  Hydrophobic surface: 363.224  Hydrophilic surface: 181.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03457236
PUBCHEM-ZINC05950621