MMsINC Database Search


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MMsINC code: MMs00356997

Type: Tautomer
Formula: C₂₀H₂₂O₃

SMILES:

Oc1ccc(cc1/C(/O)=C/C(=O)c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C20H22O3/c1-13-5-10-17(21)16(11-13)19(23)12-18(22)14-6-8-15(9-7-14)20(2,3)4/h5-12,21,23H,1-4H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.293 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -5.76914	SlogP: 4.77992	Reactive groups: 1

Topological Properties
Globularity: 0.0768371	Sterimol/B1: 2.2276	Sterimol/B2: 2.51571	Sterimol/B3: 5.83918
Sterimol/B4: 6.35105	Sterimol/L: 16.8199

Surface and Volume Properties
Accessible surface: 575.384	Positive charged surface: 358.346	Negative charged surface: 217.039	Volume: 315.5
Hydrophobic surface: 425.208	Hydrophilic surface: 150.176

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs00356995
ASINEX-ZINC04637985