MMsINC Database Search


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MMsINC code: MMs01890997

Type: Ionized
Formula: C₁₃H₁₀NO₆-

SMILES:

o1c(ccc1C(=O)[O-])-c1cc([N+](=O)[O-])c(OCC)cc1

InChI:

InChI=1/C13H11NO6/c1-2-19-11-4-3-8(7-9(11)14(17)18)10-5-6-12(20-10)13(15)16/h3-7H,2H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4611 kcal/mol

Physical Properties
Molecular Weight: 276.224 g/mol	logS: -4.9293	SlogP: 1.617	Reactive groups: 0

Topological Properties
Globularity: 0.0131573	Sterimol/B1: 2.88273	Sterimol/B2: 2.94229	Sterimol/B3: 4.01765
Sterimol/B4: 4.98995	Sterimol/L: 16.3603

Surface and Volume Properties
Accessible surface: 497.315	Positive charged surface: 224.667	Negative charged surface: 272.648	Volume: 235.75
Hydrophobic surface: 291.16	Hydrophilic surface: 206.155

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

MMs01890996
IBS-ZINC04736796