MMsINC Database Search


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MMsINC code: MMs02519929

Type: Neutral
Formula: C₂₀H₁₉FO₃

SMILES:

Fc1cc(ccc1)C1CC1c1ccccc1/C(=C\OC)/C(OC)=O

InChI:

InChI=1/C20H19FO3/c1-23-12-19(20(22)24-2)16-9-4-3-8-15(16)18-11-17(18)13-6-5-7-14(21)10-13/h3-10,12,17-18H,11H2,1-2H3/b19-12+/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9932 kcal/mol

Physical Properties
Molecular Weight: 326.367 g/mol	logS: -5.26909	SlogP: 4.2571	Reactive groups: 0

Topological Properties
Globularity: 0.363965	Sterimol/B1: 2.29686	Sterimol/B2: 4.95139	Sterimol/B3: 5.11216
Sterimol/B4: 8.16922	Sterimol/L: 13.5555

Surface and Volume Properties
Accessible surface: 536.269	Positive charged surface: 350.312	Negative charged surface: 185.957	Volume: 317.875
Hydrophobic surface: 484.163	Hydrophilic surface: 52.106

Pharmacophoric Properties
Hydrogen bond donors: 0	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.