MMsINC Database Search


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MMsINC code: MMs00550811

Type: Neutral
Formula: C₂₁H₂₆O

SMILES:

O=C1C(=CC(C=C1C(C)(C)C)=Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.111 kcal/mol

Physical Properties
Molecular Weight: 294.438 g/mol	logS: -6.80435	SlogP: 5.5977	Reactive groups: 1

Topological Properties
Globularity: 0.108656	Sterimol/B1: 2.06783	Sterimol/B2: 3.56518	Sterimol/B3: 3.94035
Sterimol/B4: 8.47929	Sterimol/L: 14.5852

Surface and Volume Properties
Accessible surface: 549.012	Positive charged surface: 342.411	Negative charged surface: 202.064	Volume: 322.25
Hydrophobic surface: 447.498	Hydrophilic surface: 101.514

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.