MMsINC Database Search


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MMsINC code: MMs00048080

Type: Tautomer
Formula: C₁₁H₁₂O₃

SMILES:

O(\C(=C(/O)\C)\C(=O)C)c1ccccc1

InChI:

InChI=1/C11H12O3/c1-8(12)11(9(2)13)14-10-6-4-3-5-7-10/h3-7,12H,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6405 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.93525	SlogP: 2.4439	Reactive groups: 1

Topological Properties
Globularity: 0.209725	Sterimol/B1: 1.9958	Sterimol/B2: 3.53902	Sterimol/B3: 3.829
Sterimol/B4: 6.79889	Sterimol/L: 10.891

Surface and Volume Properties
Accessible surface: 388.859	Positive charged surface: 218.66	Negative charged surface: 170.199	Volume: 187.5
Hydrophobic surface: 322.115	Hydrophilic surface: 66.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs00048079
APOLLO-ZINC00166521