MMsINC Database Search


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MMsINC code: MMs02841736

Type: Neutral
Formula: C₁₇H₁₈F₂O₂

SMILES:

Fc1cc(ccc1O)C(C(C)c1cc(F)c(O)cc1)CC

InChI:

InChI=1/C17H18F2O2/c1-3-13(12-5-7-17(21)15(19)9-12)10(2)11-4-6-16(20)14(18)8-11/h4-10,13,20-21H,3H2,1-2H3/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.631 kcal/mol

Physical Properties
Molecular Weight: 292.325 g/mol	logS: -5.2879	SlogP: 4.6733	Reactive groups: 0

Topological Properties
Globularity: 0.282498	Sterimol/B1: 3.02978	Sterimol/B2: 4.6756	Sterimol/B3: 4.68312
Sterimol/B4: 6.90645	Sterimol/L: 12.9733

Surface and Volume Properties
Accessible surface: 497.163	Positive charged surface: 297.854	Negative charged surface: 199.309	Volume: 275.125
Hydrophobic surface: 359.109	Hydrophilic surface: 138.054

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.