MMsINC Database Search


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MMsINC code: MMs00254931

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

O(C(C(=O)[O-])(C)C)c1ccccc1C

InChI:

InChI=1/C11H14O3/c1-8-6-4-5-7-9(8)14-11(2,3)10(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)=63.2428 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -2.50644	SlogP: 0.90232	Reactive groups: 0

Topological Properties
Globularity: 0.148233	Sterimol/B1: 1.99683	Sterimol/B2: 3.60218	Sterimol/B3: 4.2299
Sterimol/B4: 6.82885	Sterimol/L: 11.1091

Surface and Volume Properties
Accessible surface: 395.007	Positive charged surface: 219.926	Negative charged surface: 175.081	Volume: 194.125
Hydrophobic surface: 296.432	Hydrophilic surface: 98.575

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:

MMs00254930
ASINEX-ZINC01460010