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MMsINC code: MMs02097146

Type: Ionized
Formula: C₁₄H₈NO₄-

SMILES:

O1c2c(cccc2)C(=O)c2cc(C(=O)[O-])c(nc12)C

InChI:

InChI=1/C14H9NO4/c1-7-9(14(17)18)6-10-12(16)8-4-2-3-5-11(8)19-13(10)15-7/h2-6H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6993 kcal/mol

Physical Properties
Molecular Weight: 254.221 g/mol	logS: -3.603	SlogP: 1.09022	Reactive groups: 0

Topological Properties
Globularity: 0.00732293	Sterimol/B1: 2.29041	Sterimol/B2: 2.44725	Sterimol/B3: 2.52231
Sterimol/B4: 6.02756	Sterimol/L: 13.8953

Surface and Volume Properties
Accessible surface: 438.48	Positive charged surface: 219.05	Negative charged surface: 219.43	Volume: 222.125
Hydrophobic surface: 294.302	Hydrophilic surface: 144.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02097145
KEYORGANICS-ZINC01387334