MMsINC Database Search


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MMsINC code: MMs03067387

Type: Ionized
Formula: C₁₈H₁₅FNO₂-

SMILES:

Fc1ccccc1-c1[nH]c2c(cccc2CC)c1CC(=O)[O-]

InChI:

InChI=1/C18H16FNO2/c1-2-11-6-5-8-12-14(10-16(21)22)18(20-17(11)12)13-7-3-4-9-15(13)19/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)=54.2848 kcal/mol

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

Topological Properties
Globularity: 0.0903839	Sterimol/B1: 2.53554	Sterimol/B2: 3.46006	Sterimol/B3: 3.84121
Sterimol/B4: 8.57861	Sterimol/L: 13.5929

Surface and Volume Properties
Accessible surface: 520.291	Positive charged surface: 268.458	Negative charged surface: 247.168	Volume: 282.75
Hydrophobic surface: 408.234	Hydrophilic surface: 112.057

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:

MMs03067386
PUBCHEM-ZINC03742467