MMsINC Database Search


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MMsINC code: MMs02283301

Type: Ionized
Formula: C₁₄H₈NO₆-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H9NO6/c16-13(17)11-3-1-2-4-12(11)14(18)21-10-7-5-9(6-8-10)15(19)20/h1-8H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.89 kcal/mol

Physical Properties
Molecular Weight: 286.219 g/mol	logS: -4.51902	SlogP: 1.1775	Reactive groups: 0

Topological Properties
Globularity: 0.026138	Sterimol/B1: 2.57135	Sterimol/B2: 3.636	Sterimol/B3: 3.65391
Sterimol/B4: 5.19917	Sterimol/L: 15.2769

Surface and Volume Properties
Accessible surface: 477.703	Positive charged surface: 181.606	Negative charged surface: 296.097	Volume: 239
Hydrophobic surface: 294.064	Hydrophilic surface: 183.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02283300
NCID-ZINC01641317