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MMsINC code: MMs03070450

Type: Ionized
Formula: C₂₁H₂₁FNO₄-

SMILES:

Fc1cc(ccc1OC)-c1[nH]c2c(cc(OCCCC)cc2)c1CC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.293 kcal/mol

Physical Properties
Molecular Weight: 370.4 g/mol	logS: -5.80122	SlogP: 3.45387	Reactive groups: 0

Topological Properties
Globularity: 0.0191516	Sterimol/B1: 2.98649	Sterimol/B2: 3.18131	Sterimol/B3: 4.8046
Sterimol/B4: 5.26851	Sterimol/L: 22.13

Surface and Volume Properties
Accessible surface: 653.109	Positive charged surface: 413.057	Negative charged surface: 235.783	Volume: 347.75
Hydrophobic surface: 521.33	Hydrophilic surface: 131.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03070449
PUBCHEM-ZINC03752802