MMsINC Database Search


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MMsINC code: MMs02232615

Type: Tautomer
Formula: C₁₇H₁₂N₂O₆

SMILES:

OC1=C(C(=O)Nc2ccccc2O)C(=O)N(C1=O)c1ccccc1O

InChI:

InChI=1/C17H12N2O6/c20-11-7-3-1-5-9(11)18-15(23)13-14(22)17(25)19(16(13)24)10-6-2-4-8-12(10)21/h1-8,20-22H,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0254 kcal/mol

Physical Properties
Molecular Weight: 340.291 g/mol	logS: -3.47915	SlogP: 1.4218	Reactive groups: 1

Topological Properties
Globularity: 0.0647949	Sterimol/B1: 3.47768	Sterimol/B2: 4.54836	Sterimol/B3: 4.90952
Sterimol/B4: 5.01161	Sterimol/L: 16.9262

Surface and Volume Properties
Accessible surface: 555.99	Positive charged surface: 308.601	Negative charged surface: 247.389	Volume: 290
Hydrophobic surface: 334.837	Hydrophilic surface: 221.153

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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:

MMs02232614
NCID-ZINC01573055