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MMsINC code: MMs00434229

Type: Ionized
Formula: C₁₇H₁₁N₂O₆-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.38838 kcal/mol

Physical Properties
Molecular Weight: 339.283 g/mol	logS: -5.66162	SlogP: 0.36792	Reactive groups: 0

Topological Properties
Globularity: 0.14817	Sterimol/B1: 2.25589	Sterimol/B2: 4.43081	Sterimol/B3: 5.75732
Sterimol/B4: 6.3372	Sterimol/L: 14.9505

Surface and Volume Properties
Accessible surface: 544.525	Positive charged surface: 272.355	Negative charged surface: 272.17	Volume: 288.125
Hydrophobic surface: 273.052	Hydrophilic surface: 271.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00434228
ASINEX-ZINC05006717