MMsINC Database Search


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MMsINC code: MMs03356352

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O1c2cc(ccc2OC1)C(OC(=O)Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C20H22O4/c1-20(2,3)19(15-9-10-16-17(12-15)23-13-22-16)24-18(21)11-14-7-5-4-6-8-14/h4-10,12,19H,11,13H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4801 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -4.4836	SlogP: 4.38387	Reactive groups: 1

Topological Properties
Globularity: 0.096895	Sterimol/B1: 2.71479	Sterimol/B2: 3.00353	Sterimol/B3: 4.90906
Sterimol/B4: 6.69003	Sterimol/L: 17.2052

Surface and Volume Properties
Accessible surface: 582.062	Positive charged surface: 376.296	Negative charged surface: 205.767	Volume: 323.5
Hydrophobic surface: 464.276	Hydrophilic surface: 117.786

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.