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MMsINC code: MMs00464873

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

OC(=O)c1cc(NC(=O)NC(Cc2ccccc2)C(O)=O)ccc1

InChI:

InChI=1/C17H16N2O5/c20-15(21)12-7-4-8-13(10-12)18-17(24)19-14(16(22)23)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H,20,21)(H,22,23)(H2,18,19,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0662 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.2228	SlogP: 2.20217	Reactive groups: 0

Topological Properties
Globularity: 0.176511	Sterimol/B1: 2.54975	Sterimol/B2: 3.51037	Sterimol/B3: 4.77623
Sterimol/B4: 8.76632	Sterimol/L: 13.5385

Surface and Volume Properties
Accessible surface: 574.462	Positive charged surface: 319.366	Negative charged surface: 255.096	Volume: 297.375
Hydrophobic surface: 347.865	Hydrophilic surface: 226.597

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs00464874
AURORAFEINCHEMIE-ZINC04061620