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BACHEM-ZINC02539204

 MMsINC code: MMs00483515
Type: Neutral
Formula: C16H21N3O7
SMILES:   O(C(=O)C(NC(OC(C)(C)C)=O)CCC(=O)N)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H21N3O7/c1-16(2,3)26-15(22)18-12(8-9-13(17)20)14(21)25-11-6-4-10(5-7-11)19(23)24/h4-7,12H,8-9H2,1-3H3,(H2,17,20)(H,18,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=80.2531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.358 g/mol  logS: -4.11454  SlogP: 1.659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467058  Sterimol/B1: 2.17334  Sterimol/B2: 2.73153  Sterimol/B3: 4.83876
  Sterimol/B4: 8.76886  Sterimol/L: 17.8259 
 
 Surface and Volume Properties
  Accessible surface: 614.178  Positive charged surface: 349.464  Negative charged surface: 264.715  Volume: 325.5
  Hydrophobic surface: 314.012  Hydrophilic surface: 300.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.