MMsINC Database Search


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MMsINC code: MMs03070444

Type: Neutral
Formula: C₂₁H₂₂FNO₄

SMILES:

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

InChI:

InChI=1/C21H22FNO4/c1-3-4-9-27-14-6-7-18-15(11-14)16(12-20(24)25)21(23-18)17-10-13(22)5-8-19(17)26-2/h5-8,10-11,23H,3-4,9,12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8004 kcal/mol

Physical Properties
Molecular Weight: 371.408 g/mol	logS: -5.54077	SlogP: 4.78857	Reactive groups: 0

Topological Properties
Globularity: 0.0442485	Sterimol/B1: 3.55865	Sterimol/B2: 3.96641	Sterimol/B3: 4.94004
Sterimol/B4: 5.27151	Sterimol/L: 19.8275

Surface and Volume Properties
Accessible surface: 635.833	Positive charged surface: 419.95	Negative charged surface: 212.336	Volume: 349
Hydrophobic surface: 518.507	Hydrophilic surface: 117.326

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.