MMsINC Database Search


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MMsINC code: MMs03068142

Type: Neutral
Formula: C₂₁H₂₂FNO₃

SMILES:

Fc1cc(-c2[nH]c3c(cc(cc3)CCCC)c2CC(O)=O)c(OC)cc1

InChI:

InChI=1/C21H22FNO3/c1-3-4-5-13-6-8-18-15(10-13)16(12-20(24)25)21(23-18)17-11-14(22)7-9-19(17)26-2/h6-11,23H,3-5,12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.713 kcal/mol

Physical Properties
Molecular Weight: 355.409 g/mol	logS: -6.46577	SlogP: 4.95224	Reactive groups: 0

Topological Properties
Globularity: 0.0669336	Sterimol/B1: 3.03669	Sterimol/B2: 3.81684	Sterimol/B3: 4.60587
Sterimol/B4: 6.45625	Sterimol/L: 17.8376

Surface and Volume Properties
Accessible surface: 616.496	Positive charged surface: 402.777	Negative charged surface: 209.347	Volume: 342.25
Hydrophobic surface: 504.172	Hydrophilic surface: 112.324

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.