MMsINC Database Search


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MMsINC code: MMs02346078

Type: Ionized
Formula: C₁₆H₁₂NO₅-

SMILES:

O(C)c1cc(/C(=C\c2ccccc2)/C(=O)[O-])c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H13NO5/c1-22-12-7-8-15(17(20)21)13(10-12)14(16(18)19)9-11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)/p-1/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4082 kcal/mol

Physical Properties
Molecular Weight: 298.274 g/mol	logS: -4.73865	SlogP: 1.8939	Reactive groups: 0

Topological Properties
Globularity: 0.0638964	Sterimol/B1: 2.48453	Sterimol/B2: 2.53845	Sterimol/B3: 4.9899
Sterimol/B4: 6.91973	Sterimol/L: 15.4246

Surface and Volume Properties
Accessible surface: 515.547	Positive charged surface: 265.1	Negative charged surface: 250.447	Volume: 270.375
Hydrophobic surface: 378.642	Hydrophilic surface: 136.905

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:

MMs02346077
NCID-ZINC01721226