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MMsINC code: MMs02315263

Type: Ionized
Formula: C₁₁H₁₀O₄-2

SMILES:

O=C([O-])C(CC)(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.465 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.52404	SlogP: -1.1658	Reactive groups: 0

Topological Properties
Globularity: 0.156003	Sterimol/B1: 2.94141	Sterimol/B2: 3.32729	Sterimol/B3: 4.66458
Sterimol/B4: 4.70546	Sterimol/L: 11.1751

Surface and Volume Properties
Accessible surface: 380.945	Positive charged surface: 175.997	Negative charged surface: 204.948	Volume: 189.25
Hydrophobic surface: 237.086	Hydrophilic surface: 143.859

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02315262
NCID-ZINC01681313