MMsINC Database Search


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MMsINC code: MMs00003355

Type: Ionized
Formula: C₁₁H₆NO₅-

SMILES:

o1c(ccc1C(=O)[O-])-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-1-3-8(4-2-7)12(15)16/h1-6H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5173 kcal/mol

Physical Properties
Molecular Weight: 232.171 g/mol	logS: -4.55171	SlogP: 1.2183	Reactive groups: 0

Topological Properties
Globularity: 1.64254e-08	Sterimol/B1: 2.09717	Sterimol/B2: 2.09754	Sterimol/B3: 3.22327
Sterimol/B4: 5.1282	Sterimol/L: 14.3985

Surface and Volume Properties
Accessible surface: 415.888	Positive charged surface: 148.344	Negative charged surface: 267.544	Volume: 194.125
Hydrophobic surface: 232.969	Hydrophilic surface: 182.919

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:

MMs00003354
ACROSORGANICS-ZINC00056965