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BACHEM-ZINC02556543

 MMsINC code: MMs00483697
Type: Neutral
Formula: C17H22N2O8
SMILES:   O(C(=O)C(NC(OC(C)(C)C)=O)CCC(OC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H22N2O8/c1-17(2,3)27-16(22)18-13(9-10-14(20)25-4)15(21)26-12-7-5-11(6-8-12)19(23)24/h5-8,13H,9-10H2,1-4H3,(H,18,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=88.3121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.369 g/mol  logS: -4.24415  SlogP: 2.3467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0473718  Sterimol/B1: 2.19114  Sterimol/B2: 2.67017  Sterimol/B3: 4.82704
  Sterimol/B4: 10.123  Sterimol/L: 17.6624 
 
 Surface and Volume Properties
  Accessible surface: 649.288  Positive charged surface: 393.252  Negative charged surface: 256.036  Volume: 342.375
  Hydrophobic surface: 409.245  Hydrophilic surface: 240.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.