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MMsINC code: MMs00434228

Type: Neutral
Formula: C₁₇H₁₂N₂O₆

SMILES:

o1c(ccc1C=C1C(=O)NC(=O)NC1=O)-c1cccc(C(O)=O)c1C

InChI:

InChI=1/C17H12N2O6/c1-8-10(3-2-4-11(8)16(22)23)13-6-5-9(25-13)7-12-14(20)18-17(24)19-15(12)21/h2-7H,1H3,(H,22,23)(H2,18,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.027 kcal/mol

Physical Properties
Molecular Weight: 340.291 g/mol	logS: -5.40117	SlogP: 1.70262	Reactive groups: 0

Topological Properties
Globularity: 0.130494	Sterimol/B1: 2.26876	Sterimol/B2: 3.79715	Sterimol/B3: 5.59103
Sterimol/B4: 6.06599	Sterimol/L: 14.6788

Surface and Volume Properties
Accessible surface: 539.67	Positive charged surface: 299.482	Negative charged surface: 240.188	Volume: 288.125
Hydrophobic surface: 273.615	Hydrophilic surface: 266.055

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs00434229
ASINEX-ZINC05006717