MMsINC Database Search


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MMsINC code: MMs02261192

Type: Ionized
Formula: C₁₄H₁₁NO₄-2

SMILES:

O=C([O-])c1cc(n(c1C)-c1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C14H13NO4/c1-8-7-12(14(18)19)9(2)15(8)11-5-3-10(4-6-11)13(16)17/h3-7H,1-2H3,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1338 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -2.63245	SlogP: -0.17886	Reactive groups: 0

Topological Properties
Globularity: 0.0598752	Sterimol/B1: 2.15632	Sterimol/B2: 2.37015	Sterimol/B3: 3.2344
Sterimol/B4: 7.07202	Sterimol/L: 14.5845

Surface and Volume Properties
Accessible surface: 449.654	Positive charged surface: 201.882	Negative charged surface: 247.772	Volume: 235.375
Hydrophobic surface: 262.646	Hydrophilic surface: 187.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02261191
NCID-ZINC01610376