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IBS-ZINC04888343

 MMsINC code: MMs01904746
Type: Ionized
Formula: C18H19N2O7-
SMILES:   O=C1C(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/h6-9,15-16H,2-5,10H2,1H3,(H,22,23)/p-1/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=48.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.357 g/mol  logS: -3.53415  SlogP: 0.6582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169463  Sterimol/B1: 2.17722  Sterimol/B2: 2.28783  Sterimol/B3: 6.67077
  Sterimol/B4: 10.3083  Sterimol/L: 15.5071 
 
 Surface and Volume Properties
  Accessible surface: 628.948  Positive charged surface: 304.993  Negative charged surface: 323.956  Volume: 333.375
  Hydrophobic surface: 340.583  Hydrophilic surface: 288.365
 
 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:


MMs01904742
IBS-ZINC04888343