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MMsINC code: MMs02333169

Type: Ionized
Formula: C₁₄H₉NO₄-2

SMILES:

O=C([O-])c1ccccc1Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H11NO4/c16-13(17)9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6594 kcal/mol

Physical Properties
Molecular Weight: 255.229 g/mol	logS: -3.4649	SlogP: 0.1572	Reactive groups: 0

Topological Properties
Globularity: 0.0303516	Sterimol/B1: 2.51921	Sterimol/B2: 3.09092	Sterimol/B3: 3.41219
Sterimol/B4: 5.77579	Sterimol/L: 14.3005

Surface and Volume Properties
Accessible surface: 453.958	Positive charged surface: 192.397	Negative charged surface: 261.561	Volume: 227.75
Hydrophobic surface: 282.179	Hydrophilic surface: 171.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02333168
NCID-ZINC01704343