MMsINC Database Search


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MMsINC code: MMs02232616

Type: Tautomer
Formula: C₁₇H₁₂N₂O₆

SMILES:

OC=1N(C(=O)C(=O)C=1C(=O)Nc1ccccc1O)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/h1-8,20-21,24H,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.167 kcal/mol

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

Topological Properties
Globularity: 0.0560579	Sterimol/B1: 2.54406	Sterimol/B2: 3.99588	Sterimol/B3: 4.02996
Sterimol/B4: 6.08863	Sterimol/L: 17.5318

Surface and Volume Properties
Accessible surface: 550.172	Positive charged surface: 298.82	Negative charged surface: 251.353	Volume: 289
Hydrophobic surface: 325.569	Hydrophilic surface: 224.603

Pharmacophoric Properties
Hydrogen bond donors: 5	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