MMsINC Database Search


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MMsINC code: MMs02906592

Type: Neutral
Formula: C₂₂H₂₈O₃

SMILES:

O(C(=O)CCCOc1ccc(cc1)C(CC)(C)C)c1cc(ccc1)C

InChI:

InChI=1/C22H28O3/c1-5-22(3,4)18-11-13-19(14-12-18)24-15-7-10-21(23)25-20-9-6-8-17(2)16-20/h6,8-9,11-14,16H,5,7,10,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.065 kcal/mol

Physical Properties
Molecular Weight: 340.463 g/mol	logS: -6.66817	SlogP: 5.44722	Reactive groups: 0

Topological Properties
Globularity: 0.0323641	Sterimol/B1: 2.34746	Sterimol/B2: 2.67619	Sterimol/B3: 4.53069
Sterimol/B4: 5.3804	Sterimol/L: 21.276

Surface and Volume Properties
Accessible surface: 673.576	Positive charged surface: 432.937	Negative charged surface: 240.639	Volume: 363
Hydrophobic surface: 579.394	Hydrophilic surface: 94.182

Pharmacophoric Properties
Hydrogen bond donors: 0	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.