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IFLAB-ZINC05258769

 MMsINC code: MMs02087812
Type: Neutral
Formula: C17H25N3O6
SMILES:   O(CC)c1cc([N+](=O)[O-])c(NC(=O)CC(NCCC(C)C)C(O)=O)cc1
InChI:   InChI=1/C17H25N3O6/c1-4-26-12-5-6-13(15(9-12)20(24)25)19-16(21)10-14(17(22)23)18-8-7-11(2)3/h5-6,9,11,14,18H,4,7-8,10H2,1-3H3,(H,19,21)(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=88.8141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.402 g/mol  logS: -3.95891  SlogP: 2.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266286  Sterimol/B1: 2.55853  Sterimol/B2: 2.74451  Sterimol/B3: 3.22443
  Sterimol/B4: 9.22672  Sterimol/L: 16.7203 
 
 Surface and Volume Properties
  Accessible surface: 661.948  Positive charged surface: 420.306  Negative charged surface: 241.642  Volume: 341.375
  Hydrophobic surface: 394.859  Hydrophilic surface: 267.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.