MMsINC Database Search


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MMsINC code: MMs03315345

Type: Ionized
Formula: C₁₄H₁₀NO₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])Cc1ncccc1

InChI:

InChI=1/C14H11NO4/c16-13(17)11-6-1-2-7-12(11)14(18)19-9-10-5-3-4-8-15-10/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6256 kcal/mol

Physical Properties
Molecular Weight: 256.237 g/mol	logS: -2.65914	SlogP: 1.0685	Reactive groups: 0

Topological Properties
Globularity: 0.0879409	Sterimol/B1: 2.39222	Sterimol/B2: 3.3075	Sterimol/B3: 4.76017
Sterimol/B4: 6.01239	Sterimol/L: 13.7109

Surface and Volume Properties
Accessible surface: 473.359	Positive charged surface: 248.602	Negative charged surface: 224.757	Volume: 235.125
Hydrophobic surface: 342.115	Hydrophilic surface: 131.244

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03315344
PUBCHEM-ZINC05589384