MMsINC Database Search


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MMsINC code: MMs00554074

Type: Ionized
Formula: C₂₀H₁₄NO₄-

SMILES:

Oc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C20H15NO4/c22-14-11-9-13(10-12-14)21-19(23)17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(24)25/h1-12,22H,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1885 kcal/mol

Physical Properties
Molecular Weight: 332.335 g/mol	logS: -5.64915	SlogP: 2.675	Reactive groups: 0

Topological Properties
Globularity: 0.198656	Sterimol/B1: 3.6176	Sterimol/B2: 4.50915	Sterimol/B3: 4.68219
Sterimol/B4: 7.86063	Sterimol/L: 14.7523

Surface and Volume Properties
Accessible surface: 549.791	Positive charged surface: 273.766	Negative charged surface: 275.775	Volume: 309.25
Hydrophobic surface: 420.353	Hydrophilic surface: 129.438

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00554073
CHEMBLOCK-ZINC04491984