MMsINC Database Search


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MMsINC code: MMs02664063

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)c1cc2cc(O)ccc2cc1

InChI:

InChI=1/C21H20O3/c1-21(2,3)17-8-4-15(5-9-17)20(23)24-19-11-7-14-6-10-18(22)12-16(14)13-19/h4-13,22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.02 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -7.03445	SlogP: 5.0621	Reactive groups: 0

Topological Properties
Globularity: 0.0412557	Sterimol/B1: 2.40952	Sterimol/B2: 3.06903	Sterimol/B3: 4.83107
Sterimol/B4: 5.48319	Sterimol/L: 18.5441

Surface and Volume Properties
Accessible surface: 590.773	Positive charged surface: 337.794	Negative charged surface: 241.367	Volume: 321.5
Hydrophobic surface: 456.341	Hydrophilic surface: 134.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.