MMsINC Database Search


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MMsINC code: MMs03374977

Type: Neutral
Formula: C₂₂H₃₀O₂

SMILES:

O(CCOc1ccc(cc1)CC(C)(C)C)c1cc(ccc1)C(C)C

InChI:

InChI=1/C22H30O2/c1-17(2)19-7-6-8-21(15-19)24-14-13-23-20-11-9-18(10-12-20)16-22(3,4)5/h6-12,15,17H,13-14,16H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6032 kcal/mol

Physical Properties
Molecular Weight: 326.48 g/mol	logS: -7.31914	SlogP: 5.85637	Reactive groups: 0

Topological Properties
Globularity: 0.03461	Sterimol/B1: 2.36921	Sterimol/B2: 3.49608	Sterimol/B3: 4.97209
Sterimol/B4: 5.03719	Sterimol/L: 20.3484

Surface and Volume Properties
Accessible surface: 658.887	Positive charged surface: 447.667	Negative charged surface: 211.22	Volume: 359.875
Hydrophobic surface: 557.995	Hydrophilic surface: 100.892

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.