MMsINC Database Search


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MMsINC code: MMs00832248

Type: Ionized
Formula: C₂₁H₁₉FNO₂-

SMILES:

Fc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(cc1)CC

InChI:

InChI=1/C21H20FNO2/c1-2-15-3-9-18(10-4-15)23-19(12-14-21(24)25)11-13-20(23)16-5-7-17(22)8-6-16/h3-11,13H,2,12,14H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.51 kcal/mol

Physical Properties
Molecular Weight: 336.386 g/mol	logS: -5.55143	SlogP: 3.52824	Reactive groups: 0

Topological Properties
Globularity: 0.150132	Sterimol/B1: 2.46927	Sterimol/B2: 3.10315	Sterimol/B3: 4.10255
Sterimol/B4: 9.99494	Sterimol/L: 13.9316

Surface and Volume Properties
Accessible surface: 593.126	Positive charged surface: 332.614	Negative charged surface: 260.512	Volume: 332.875
Hydrophobic surface: 472.124	Hydrophilic surface: 121.002

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00832247
CHEMDIV-ZINC00094824