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MMsINC code: MMs01875943

Type: Ionized
Formula: C₂₁H₂₁FNO₄+

SMILES:

Fc1cc(ccc1)\C=C\C(=O)c1c2c(C[NH+](CC2)C)c(OC)c2OCOc12

InChI:

InChI=1/C21H20FNO4/c1-23-9-8-15-16(11-23)19(25-2)21-20(26-12-27-21)18(15)17(24)7-6-13-4-3-5-14(22)10-13/h3-7,10H,8-9,11-12H2,1-2H3/p+1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.497 kcal/mol

Physical Properties
Molecular Weight: 370.4 g/mol	logS: -4.2949	SlogP: 2.29627	Reactive groups: 1

Topological Properties
Globularity: 0.0441264	Sterimol/B1: 2.50172	Sterimol/B2: 2.57956	Sterimol/B3: 4.26616
Sterimol/B4: 8.47482	Sterimol/L: 17.1364

Surface and Volume Properties
Accessible surface: 635.676	Positive charged surface: 467.417	Negative charged surface: 168.258	Volume: 347.5
Hydrophobic surface: 538.983	Hydrophilic surface: 96.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs01875942
IBS-ZINC04029431