MMsINC Database Search


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MMsINC code: MMs03502918

Type: Neutral
Formula: C₂₆H₃₀O

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(C)c1ccccc1)C(C)c1ccccc1

InChI:

InChI=1/C26H30O/c1-18(20-12-8-6-9-13-20)22-16-23(19(2)21-14-10-7-11-15-21)25(27)24(17-22)26(3,4)5/h6-19,27H,1-5H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.79 kcal/mol

Physical Properties
Molecular Weight: 358.525 g/mol	logS: -7.67881	SlogP: 6.9933	Reactive groups: 0

Topological Properties
Globularity: 0.221357	Sterimol/B1: 2.04516	Sterimol/B2: 4.26363	Sterimol/B3: 7.27346
Sterimol/B4: 8.0726	Sterimol/L: 14.9798

Surface and Volume Properties
Accessible surface: 647.135	Positive charged surface: 402.351	Negative charged surface: 244.784	Volume: 391
Hydrophobic surface: 542.301	Hydrophilic surface: 104.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.