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PUBCHEM-ZINC03748226

 MMsINC code: MMs03068735
Type: Neutral
Formula: C15H18N2O3
SMILES:   O(C)c1ccc(cc1-c1n[nH]c(c1)C(O)=O)C(C)(C)C
InChI:   InChI=1/C15H18N2O3/c1-15(2,3)9-5-6-13(20-4)10(7-9)11-8-12(14(18)19)17-16-11/h5-8H,1-4H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=68.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -4.40838  SlogP: 3.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497961  Sterimol/B1: 3.62381  Sterimol/B2: 3.6245  Sterimol/B3: 4.7264
  Sterimol/B4: 5.3144  Sterimol/L: 15.2275 
 
 Surface and Volume Properties
  Accessible surface: 513.631  Positive charged surface: 339.276  Negative charged surface: 174.355  Volume: 265.5
  Hydrophobic surface: 291.715  Hydrophilic surface: 221.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03068736
PUBCHEM-ZINC03748226