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PUBCHEM-ZINC04763633

 MMsINC code: MMs03167969
Type: Ionized
Formula: C17H21N2O8-
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)/p-1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=46.6159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.361 g/mol  logS: -4.12784  SlogP: 1.3278  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0853237  Sterimol/B1: 2.63865  Sterimol/B2: 3.23531  Sterimol/B3: 4.49656
  Sterimol/B4: 9.26579  Sterimol/L: 16.373 
 
 Surface and Volume Properties
  Accessible surface: 662.643  Positive charged surface: 361.486  Negative charged surface: 301.157  Volume: 341.625
  Hydrophobic surface: 374.152  Hydrophilic surface: 288.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03167968
PUBCHEM-ZINC04763633