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CHEMBRIDGE-ZINC04311864

 MMsINC code: MMs00767938
Type: Ionized
Formula: C16H15N2O7-
SMILES:   O=C1C(C(=O)C)C(N(CCCC(=O)[O-])C1=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H16N2O7/c1-9(19)13-14(10-4-6-11(7-5-10)18(24)25)17(16(23)15(13)22)8-2-3-12(20)21/h4-7,13-14H,2-3,8H2,1H3,(H,20,21)/p-1/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=43.6454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.303 g/mol  logS: -3.13061  SlogP: -0.122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342253  Sterimol/B1: 2.36928  Sterimol/B2: 3.32875  Sterimol/B3: 6.30693
  Sterimol/B4: 8.93104  Sterimol/L: 12.2058 
 
 Surface and Volume Properties
  Accessible surface: 554.021  Positive charged surface: 241.536  Negative charged surface: 312.485  Volume: 298.5
  Hydrophobic surface: 256.317  Hydrophilic surface: 297.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00767933
CHEMBRIDGE-ZINC04311864