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IBS-ZINC04888343

 MMsINC code: MMs01904748
Type: Ionized
Formula: C18H19N2O7-
SMILES:   O=C1/C(=C(\O)/C)/C(N(CCCCCC(=O)[O-])C1=O)c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C18H20N2O7/c1-11(21)15-16(12-6-8-13(9-7-12)20(26)27)19(18(25)17(15)24)10-4-2-3-5-14(22)23/h6-9,16,21H,2-5,10H2,1H3,(H,22,23)/p-1/b15-11+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.357 g/mol  logS: -3.63581  SlogP: 1.285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102682  Sterimol/B1: 3.42726  Sterimol/B2: 4.26905  Sterimol/B3: 4.43619
  Sterimol/B4: 8.09516  Sterimol/L: 17.2712 
 
 Surface and Volume Properties
  Accessible surface: 616.383  Positive charged surface: 322.515  Negative charged surface: 293.868  Volume: 335
  Hydrophobic surface: 327.364  Hydrophilic surface: 289.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01904742
IBS-ZINC04888343