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MMsINC code: MMs01971550

Type: Ionized
Formula: C₁₈H₁₇FNO₃-

SMILES:

Fc1cc(ccc1-c1ccccc1)C(C(=O)NCCC(=O)[O-])C

InChI:

InChI=1/C18H18FNO3/c1-12(18(23)20-10-9-17(21)22)14-7-8-15(16(19)11-14)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1693 kcal/mol

Physical Properties
Molecular Weight: 314.336 g/mol	logS: -4.65382	SlogP: 1.8524	Reactive groups: 0

Topological Properties
Globularity: 0.0483869	Sterimol/B1: 2.05681	Sterimol/B2: 3.25775	Sterimol/B3: 4.10039
Sterimol/B4: 6.82877	Sterimol/L: 19.4744

Surface and Volume Properties
Accessible surface: 577.241	Positive charged surface: 313.301	Negative charged surface: 259.8	Volume: 300.375
Hydrophobic surface: 422.859	Hydrophilic surface: 154.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01971549
IBS-ZINC06764234