MMsINC Database Search


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MMsINC code: MMs03724147

Type: Neutral
Formula: C₁₈H₁₉FO₃

SMILES:

FCC(=O)C(C(CC)c1ccc(O)cc1)c1ccc(O)cc1

InChI:

InChI=1/C18H19FO3/c1-2-16(12-3-7-14(20)8-4-12)18(17(22)11-19)13-5-9-15(21)10-6-13/h3-10,16,18,20-21H,2,11H2,1H3/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7152 kcal/mol

Physical Properties
Molecular Weight: 302.345 g/mol	logS: -4.08542	SlogP: 3.9138	Reactive groups: 1

Topological Properties
Globularity: 0.151014	Sterimol/B1: 2.35215	Sterimol/B2: 3.56416	Sterimol/B3: 3.92206
Sterimol/B4: 8.24455	Sterimol/L: 15.4366

Surface and Volume Properties
Accessible surface: 522.281	Positive charged surface: 310.033	Negative charged surface: 212.249	Volume: 289.25
Hydrophobic surface: 326.27	Hydrophilic surface: 196.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.