MMsINC Database Search


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MMsINC code: MMs00020223

Type: Ionized
Formula: C₁₁H₁₁O₃-

SMILES:

O(CC)c1cc(ccc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C11H12O3/c1-2-14-10-5-3-4-9(8-10)6-7-11(12)13/h3-8H,2H2,1H3,(H,12,13)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7872 kcal/mol

Physical Properties
Molecular Weight: 191.206 g/mol	logS: -2.49814	SlogP: 0.8484	Reactive groups: 0

Topological Properties
Globularity: 0.0187486	Sterimol/B1: 2.36775	Sterimol/B2: 2.44907	Sterimol/B3: 2.90306
Sterimol/B4: 5.91878	Sterimol/L: 14.9025

Surface and Volume Properties
Accessible surface: 419.138	Positive charged surface: 231.424	Negative charged surface: 187.715	Volume: 190.625
Hydrophobic surface: 278.6	Hydrophilic surface: 140.538

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:

MMs00020222
ALFAAESAR-ZINC00156658