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PUBCHEM-ZINC03748339

 MMsINC code: MMs03068825
Type: Neutral
Formula: C16H20N2O4
SMILES:   O(C)c1cc(C(C)(C)C)c(OC)cc1-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C16H20N2O4/c1-16(2,3)10-7-13(21-4)9(6-14(10)22-5)11-8-12(15(19)20)18-17-11/h6-8H,1-5H3,(H,17,18)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -4.14531  SlogP: 3.0896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464124  Sterimol/B1: 3.62189  Sterimol/B2: 3.62641  Sterimol/B3: 4.83312
  Sterimol/B4: 7.19075  Sterimol/L: 15.683 
 
 Surface and Volume Properties
  Accessible surface: 543.637  Positive charged surface: 388.481  Negative charged surface: 155.156  Volume: 291
  Hydrophobic surface: 327.263  Hydrophilic surface: 216.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03068826
PUBCHEM-ZINC03748339