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PEPTECH-ZINC04241635

 MMsINC code: MMs02617373
Type: Neutral
Formula: C16H20N2O6
SMILES:   O(C(C)(C)C)C(=O)N1CC(C(C1)C(O)=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H20N2O6/c1-16(2,3)24-15(21)17-8-12(13(9-17)14(19)20)10-5-4-6-11(7-10)18(22)23/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.344 g/mol  logS: -3.11089  SlogP: 2.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953427  Sterimol/B1: 2.79452  Sterimol/B2: 2.98773  Sterimol/B3: 5.77843
  Sterimol/B4: 6.90177  Sterimol/L: 17.1209 
 
 Surface and Volume Properties
  Accessible surface: 580.429  Positive charged surface: 336.396  Negative charged surface: 244.033  Volume: 303.875
  Hydrophobic surface: 339.991  Hydrophilic surface: 240.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02617374
PEPTECH-ZINC04241635