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MMsINC code: MMs02179845

Type: Ionized
Formula: C₁₁H₁₀O₄-2

SMILES:

O=C([O-])c1ccc(cc1)C(CC(=O)[O-])C

InChI:

InChI=1/C11H12O4/c1-7(6-10(12)13)8-2-4-9(5-3-8)11(14)15/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)/p-2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7165 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.30319	SlogP: -0.7064	Reactive groups: 0

Topological Properties
Globularity: 0.13785	Sterimol/B1: 2.40342	Sterimol/B2: 3.14964	Sterimol/B3: 4.283
Sterimol/B4: 5.37233	Sterimol/L: 12.859

Surface and Volume Properties
Accessible surface: 403.852	Positive charged surface: 185.141	Negative charged surface: 218.711	Volume: 191
Hydrophobic surface: 206.333	Hydrophilic surface: 197.519

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

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:

MMs02179844
MDPI-ZINC03846371