MMsINC Database Search


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MMsINC code: MMs00286732

Type: Neutral
Formula: C₂₂H₂₈O₂

SMILES:

O(C(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C22H28O2/c1-21(2,3)18-12-17(13-19(14-18)22(4,5)6)20(23)24-15-16-10-8-7-9-11-16/h7-14H,15H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.116 kcal/mol

Physical Properties
Molecular Weight: 324.464 g/mol	logS: -7.57367	SlogP: 5.905	Reactive groups: 0

Topological Properties
Globularity: 0.0841732	Sterimol/B1: 1.969	Sterimol/B2: 3.62291	Sterimol/B3: 3.62541
Sterimol/B4: 8.80616	Sterimol/L: 16.5245

Surface and Volume Properties
Accessible surface: 639.386	Positive charged surface: 400.992	Negative charged surface: 238.394	Volume: 356.875
Hydrophobic surface: 491.899	Hydrophilic surface: 147.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.