MMsINC Database Search


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MMsINC code: MMs02116126

Type: Neutral
Formula: C₂₁H₁₉FO

SMILES:

Fc1cc(OCc2ccc(cc2)CC)ccc1-c1ccccc1

InChI:

InChI=1/C21H19FO/c1-2-16-8-10-17(11-9-16)15-23-19-12-13-20(21(22)14-19)18-6-4-3-5-7-18/h3-14H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5703 kcal/mol

Physical Properties
Molecular Weight: 306.38 g/mol	logS: -6.91366	SlogP: 5.90047	Reactive groups: 0

Topological Properties
Globularity: 0.0287264	Sterimol/B1: 2.89596	Sterimol/B2: 3.28167	Sterimol/B3: 3.721
Sterimol/B4: 4.06276	Sterimol/L: 20.6717

Surface and Volume Properties
Accessible surface: 601.703	Positive charged surface: 335.684	Negative charged surface: 260.937	Volume: 313.5
Hydrophobic surface: 569.466	Hydrophilic surface: 32.237

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.