MMsINC Database Search


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MMsINC code: MMs01687307

Type: Ionized
Formula: C₂₂H₁₉FNO₂+

SMILES:

Fc1ccc(cc1)C[NH+](CC1=CC(Oc2c1c1c(cc2)cccc1)=O)C

InChI:

InChI=1/C22H18FNO2/c1-24(13-15-6-9-18(23)10-7-15)14-17-12-21(25)26-20-11-8-16-4-2-3-5-19(16)22(17)20/h2-12H,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1381 kcal/mol

Physical Properties
Molecular Weight: 348.397 g/mol	logS: -6.59485	SlogP: 3.2626	Reactive groups: 0

Topological Properties
Globularity: 0.177713	Sterimol/B1: 2.88537	Sterimol/B2: 3.14145	Sterimol/B3: 5.15147
Sterimol/B4: 8.26255	Sterimol/L: 13.9285

Surface and Volume Properties
Accessible surface: 565.448	Positive charged surface: 319.727	Negative charged surface: 238.279	Volume: 339.375
Hydrophobic surface: 470.757	Hydrophilic surface: 94.691

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

MMs01687306
ENAMINE-ZINC06625483