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PEPTECH-ZINC04241408

 MMsINC code: MMs02617255
Type: Neutral
Formula: C17H22N2O6
SMILES:   O(C(C)(C)C)C(=O)N1CC(CC1C(O)=O)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H22N2O6/c1-17(2,3)25-16(22)18-10-12(9-14(18)15(20)21)7-11-5-4-6-13(8-11)19(23)24/h4-6,8,12,14H,7,9-10H2,1-3H3,(H,20,21)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.371 g/mol  logS: -3.75795  SlogP: 2.84747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12959  Sterimol/B1: 2.43807  Sterimol/B2: 5.04673  Sterimol/B3: 5.19448
  Sterimol/B4: 7.38978  Sterimol/L: 13.5736 
 
 Surface and Volume Properties
  Accessible surface: 599.943  Positive charged surface: 344.276  Negative charged surface: 255.666  Volume: 322.125
  Hydrophobic surface: 370.071  Hydrophilic surface: 229.872
 
 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


MMs02617256
PEPTECH-ZINC04241408