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MMsINC code: MMs01820168

Type: Neutral
Formula: C₂₂H₂₈O₃

SMILES:

Oc1c(cc(cc1C(C)(C)C)COC(=O)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C22H28O3/c1-21(2,3)17-12-15(13-18(19(17)23)22(4,5)6)14-25-20(24)16-10-8-7-9-11-16/h7-13,23H,14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.897 kcal/mol

Physical Properties
Molecular Weight: 340.463 g/mol	logS: -6.58482	SlogP: 5.6106	Reactive groups: 0

Topological Properties
Globularity: 0.131604	Sterimol/B1: 2.4297	Sterimol/B2: 3.91832	Sterimol/B3: 4.78929
Sterimol/B4: 9.76624	Sterimol/L: 15.6392

Surface and Volume Properties
Accessible surface: 641.07	Positive charged surface: 402.588	Negative charged surface: 238.482	Volume: 358.25
Hydrophobic surface: 482.224	Hydrophilic surface: 158.846

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.