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MMsINC code: MMs00578223

Type: Ionized
Formula: C₁₂H₉NO₄-2

SMILES:

O=C([O-])c1cc2[nH]c(C)c(c2cc1)CC(=O)[O-]

InChI:

InChI=1/C12H11NO4/c1-6-9(5-11(14)15)8-3-2-7(12(16)17)4-10(8)13-6/h2-4,13H,5H2,1H3,(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6838 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -2.50934	SlogP: -0.86781	Reactive groups: 0

Topological Properties
Globularity: 0.038724	Sterimol/B1: 2.50561	Sterimol/B2: 2.6417	Sterimol/B3: 3.22567
Sterimol/B4: 6.46643	Sterimol/L: 12.8754

Surface and Volume Properties
Accessible surface: 413.555	Positive charged surface: 184.041	Negative charged surface: 223.179	Volume: 204.75
Hydrophobic surface: 213.836	Hydrophilic surface: 199.719

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

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Parent related molecule:

MMs00578222
CHEMBLOCK-ZINC04770572