MMsINC Database Search


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MMsINC code: MMs02335325

Type: Ionized
Formula: C₁₄H₈NO₆-

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C(=O)c1ccccc1C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4579 kcal/mol

Physical Properties
Molecular Weight: 286.219 g/mol	logS: -4.11582	SlogP: 0.8949	Reactive groups: 0

Topological Properties
Globularity: 0.117225	Sterimol/B1: 2.61467	Sterimol/B2: 3.5512	Sterimol/B3: 4.98007
Sterimol/B4: 5.00797	Sterimol/L: 14.0654

Surface and Volume Properties
Accessible surface: 454.09	Positive charged surface: 178.901	Negative charged surface: 275.189	Volume: 236.625
Hydrophobic surface: 246.717	Hydrophilic surface: 207.373

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02335324
NCID-ZINC01706916