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MMsINC code: MMs01224121

Type: Ionized
Formula: C₁₇H₉NO₄-2

SMILES:

O=C([O-])c1c2c(nc(C(=O)[O-])c1-c1ccccc1)cccc2

InChI:

InChI=1/C17H11NO4/c19-16(20)14-11-8-4-5-9-12(11)18-15(17(21)22)13(14)10-6-2-1-3-7-10/h1-9H,(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.096 kcal/mol

Physical Properties
Molecular Weight: 291.262 g/mol	logS: -5.01242	SlogP: 0.6288	Reactive groups: 0

Topological Properties
Globularity: 0.0831604	Sterimol/B1: 3.38809	Sterimol/B2: 3.44677	Sterimol/B3: 4.16349
Sterimol/B4: 5.75036	Sterimol/L: 14.364

Surface and Volume Properties
Accessible surface: 488.29	Positive charged surface: 204.55	Negative charged surface: 277.147	Volume: 258.5
Hydrophobic surface: 324.35	Hydrophilic surface: 163.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs01224120
ENAMINE-ZINC00102640