MMsINC Database Search


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MMsINC code: MMs02463121

Type: Neutral
Formula: C₂₃H₃₀O

SMILES:

Oc1c(cc(cc1C\C=C/c1ccccc1)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C23H30O/c1-22(2,3)19-15-18(21(24)20(16-19)23(4,5)6)14-10-13-17-11-8-7-9-12-17/h7-13,15-16,24H,14H2,1-6H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.918 kcal/mol

Physical Properties
Molecular Weight: 322.492 g/mol	logS: -7.68429	SlogP: 6.24307	Reactive groups: 0

Topological Properties
Globularity: 0.125105	Sterimol/B1: 2.64991	Sterimol/B2: 3.90064	Sterimol/B3: 4.21991
Sterimol/B4: 7.88635	Sterimol/L: 15.345

Surface and Volume Properties
Accessible surface: 612.234	Positive charged surface: 392.945	Negative charged surface: 219.289	Volume: 360.875
Hydrophobic surface: 481.175	Hydrophilic surface: 131.059

Pharmacophoric Properties
Hydrogen bond donors: 1	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.