MMsINC Database Search


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MMsINC code: MMs02261280

Type: Ionized
Formula: C₁₅H₁₂NO₆-

SMILES:

O(C)c1cc(OC)ccc1-c1c(cccc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C15H13NO6/c1-21-9-6-7-10(13(8-9)22-2)14-11(15(17)18)4-3-5-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5103 kcal/mol

Physical Properties
Molecular Weight: 302.262 g/mol	logS: -4.9321	SlogP: 1.6425	Reactive groups: 0

Topological Properties
Globularity: 0.230295	Sterimol/B1: 4.34532	Sterimol/B2: 4.44616	Sterimol/B3: 4.79181
Sterimol/B4: 5.21625	Sterimol/L: 14.391

Surface and Volume Properties
Accessible surface: 489.395	Positive charged surface: 275.185	Negative charged surface: 213.93	Volume: 262.875
Hydrophobic surface: 343.792	Hydrophilic surface: 145.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02261279
NCID-ZINC01610449