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MMsINC code: MMs01875667

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

O(C)c1ccc(cc1C(=O)[O-])C(C)C

InChI:

InChI=1/C11H14O3/c1-7(2)8-4-5-10(14-3)9(6-8)11(12)13/h4-7H,1-3H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3837 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -3.16947	SlogP: 1.1821	Reactive groups: 0

Topological Properties
Globularity: 0.117225	Sterimol/B1: 2.38969	Sterimol/B2: 3.27907	Sterimol/B3: 4.76086
Sterimol/B4: 5.64785	Sterimol/L: 12.1662

Surface and Volume Properties
Accessible surface: 401.818	Positive charged surface: 254.751	Negative charged surface: 147.068	Volume: 196.25
Hydrophobic surface: 274.959	Hydrophilic surface: 126.859

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01875666
IBS-ZINC04028862