MMsINC Database Search


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MMsINC code: MMs00811840

Type: Neutral
Formula: C₂₂H₂₈O₂

SMILES:

OC(C(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H28O2/c1-21(2,3)17-11-7-15(8-12-17)19(23)20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14,19,23H,1-6H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.342 kcal/mol

Physical Properties
Molecular Weight: 324.464 g/mol	logS: -7.29431	SlogP: 5.2934	Reactive groups: 0

Topological Properties
Globularity: 0.0955036	Sterimol/B1: 2.4856	Sterimol/B2: 3.20896	Sterimol/B3: 4.75554
Sterimol/B4: 7.45255	Sterimol/L: 16.0649

Surface and Volume Properties
Accessible surface: 605.872	Positive charged surface: 370.245	Negative charged surface: 235.627	Volume: 348.25
Hydrophobic surface: 430.547	Hydrophilic surface: 175.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.