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MMsINC code: MMs03067391

Type: Ionized
Formula: C₁₈H₁₅FNO₂-

SMILES:

Fc1ccc(cc1)-c1[nH]c2c(cccc2CC)c1CC(=O)[O-]

InChI:

InChI=1/C18H16FNO2/c1-2-11-4-3-5-14-15(10-16(21)22)18(20-17(11)14)12-6-8-13(19)9-7-12/h3-9,20H,2,10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5817 kcal/mol

Physical Properties
Molecular Weight: 296.321 g/mol	logS: -5.33195	SlogP: 2.82874	Reactive groups: 0

Topological Properties
Globularity: 0.0974571	Sterimol/B1: 2.34173	Sterimol/B2: 2.54424	Sterimol/B3: 4.53854
Sterimol/B4: 8.68169	Sterimol/L: 13.8332

Surface and Volume Properties
Accessible surface: 514.626	Positive charged surface: 264.804	Negative charged surface: 245.515	Volume: 282.625
Hydrophobic surface: 408.726	Hydrophilic surface: 105.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03067390
PUBCHEM-ZINC03742469