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MMsINC code: MMs02365113

Type: Ionized
Formula: C₁₁H₁₀O₄-2

SMILES:

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

InChI:

InChI=1/C11H12O4/c1-7(10(12)13)6-8-2-4-9(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)=33.2745 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -1.98974	SlogP: -1.02143	Reactive groups: 0

Topological Properties
Globularity: 0.0997411	Sterimol/B1: 2.3157	Sterimol/B2: 2.47036	Sterimol/B3: 4.0925
Sterimol/B4: 4.83438	Sterimol/L: 12.7426

Surface and Volume Properties
Accessible surface: 400.306	Positive charged surface: 181.621	Negative charged surface: 218.685	Volume: 190.125
Hydrophobic surface: 208.95	Hydrophilic surface: 191.356

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:

MMs02365112
NCID-ZINC01756827