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MMsINC code: MMs02316712

Type: Ionized
Formula: C₁₈H₁₃N₂O₆-

SMILES:

O=C1N(C)C(=CC(C(=O)C(=O)[O-])=C1CN1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C18H14N2O6/c1-9-7-12(14(21)18(25)26)13(15(22)19(9)2)8-20-16(23)10-5-3-4-6-11(10)17(20)24/h3-7H,8H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9011 kcal/mol

Physical Properties
Molecular Weight: 353.31 g/mol	logS: -3.84152	SlogP: -0.726	Reactive groups: 1

Topological Properties
Globularity: 0.146669	Sterimol/B1: 3.20424	Sterimol/B2: 3.53005	Sterimol/B3: 5.23311
Sterimol/B4: 8.35387	Sterimol/L: 14.5735

Surface and Volume Properties
Accessible surface: 557.53	Positive charged surface: 294.059	Negative charged surface: 263.471	Volume: 306.125
Hydrophobic surface: 352.154	Hydrophilic surface: 205.376

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02316711
NCID-ZINC01683128