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PUBCHEM-ZINC04763629

 MMsINC code: MMs03167966
Type: Neutral
Formula: C17H22N2O8
SMILES:   O(Cc1ccc([N+](=O)[O-])cc1)C(=O)CCC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C17H22N2O8/c1-17(2,3)27-16(23)18-13(15(21)22)8-9-14(20)26-10-11-4-6-12(7-5-11)19(24)25/h4-7,13H,8-10H2,1-3H3,(H,18,23)(H,21,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=63.3877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.369 g/mol  logS: -3.86739  SlogP: 2.6625  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0486775  Sterimol/B1: 3.37458  Sterimol/B2: 3.87873  Sterimol/B3: 4.19324
  Sterimol/B4: 7.46354  Sterimol/L: 18.7421 
 
 Surface and Volume Properties
  Accessible surface: 671.425  Positive charged surface: 381.012  Negative charged surface: 290.412  Volume: 339.25
  Hydrophobic surface: 370.893  Hydrophilic surface: 300.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03167967
PUBCHEM-ZINC04763629