MMsINC Database Search


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MMsINC code: MMs02287485

Type: Tautomer
Formula: C₁₇H₁₄N₂O₆

SMILES:

OC(=O)c1cc(NC(=O)CC(=O)Nc2cc(ccc2)C(O)=O)ccc1

InChI:

InChI=1/C17H14N2O6/c20-14(18-12-5-1-3-10(7-12)16(22)23)9-15(21)19-13-6-2-4-11(8-13)17(24)25/h1-8H,9H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5399 kcal/mol

Physical Properties
Molecular Weight: 342.307 g/mol	logS: -3.40412	SlogP: 2.0503	Reactive groups: 0

Topological Properties
Globularity: 0.0160489	Sterimol/B1: 2.097	Sterimol/B2: 3.56061	Sterimol/B3: 3.82924
Sterimol/B4: 6.43019	Sterimol/L: 16.4986

Surface and Volume Properties
Accessible surface: 586.71	Positive charged surface: 340.942	Negative charged surface: 245.768	Volume: 298.75
Hydrophobic surface: 312.706	Hydrophilic surface: 274.004

Pharmacophoric Properties
Hydrogen bond donors: 6	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:

MMs02287483
NCID-ZINC01646838