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BACHEM-ZINC04899681

 MMsINC code: MMs00485194
Type: Neutral
Formula: C14H21N3O4
SMILES:   O(C(C)(C)C)C(C(N)C(=O)Nc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C14H21N3O4/c1-9(21-14(2,3)4)12(15)13(18)16-10-5-7-11(8-6-10)17(19)20/h5-9,12H,15H2,1-4H3,(H,16,18)/t9-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=108.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -3.52004  SlogP: 2.0642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124884  Sterimol/B1: 2.87593  Sterimol/B2: 3.58686  Sterimol/B3: 4.58667
  Sterimol/B4: 6.11297  Sterimol/L: 14.4455 
 
 Surface and Volume Properties
  Accessible surface: 515.53  Positive charged surface: 299.067  Negative charged surface: 216.462  Volume: 280.125
  Hydrophobic surface: 295.527  Hydrophilic surface: 220.003
 
 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: no related molecules available.