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MMsINC code: MMs01731082

Type: Ionized
Formula: C₁₀H₁₁O₄-

SMILES:

o1c(C)c(cc1\C=C(\CO)/C)C(=O)[O-]

InChI:

InChI=1/C10H12O4/c1-6(5-11)3-8-4-9(10(12)13)7(2)14-8/h3-4,11H,5H2,1-2H3,(H,12,13)/p-1/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5165 kcal/mol

Physical Properties
Molecular Weight: 195.194 g/mol	logS: -1.97348	SlogP: 0.34712	Reactive groups: 0

Topological Properties
Globularity: 0.0303864	Sterimol/B1: 2.33907	Sterimol/B2: 2.37325	Sterimol/B3: 2.74509
Sterimol/B4: 6.24071	Sterimol/L: 12.7612

Surface and Volume Properties
Accessible surface: 402.352	Positive charged surface: 236.076	Negative charged surface: 166.276	Volume: 184
Hydrophobic surface: 248.681	Hydrophilic surface: 153.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs01731081
IBS-ZINC00171407