MMsINC Database Search


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MMsINC code: MMs03545170

Type: Ionized
Formula: C₁₉H₂₃FNO₂+

SMILES:

Fc1ccc(cc1)C(OCC[NH+]1CCOCC1)c1ccccc1

InChI:

InChI=1/C19H22FNO2/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)23-15-12-21-10-13-22-14-11-21/h1-9,19H,10-15H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7181 kcal/mol

Physical Properties
Molecular Weight: 316.396 g/mol	logS: -3.72894	SlogP: 1.9423	Reactive groups: 0

Topological Properties
Globularity: 0.21177	Sterimol/B1: 2.41255	Sterimol/B2: 3.40099	Sterimol/B3: 4.78319
Sterimol/B4: 8.16607	Sterimol/L: 14.0168

Surface and Volume Properties
Accessible surface: 549.361	Positive charged surface: 386.763	Negative charged surface: 162.598	Volume: 322.5
Hydrophobic surface: 515.945	Hydrophilic surface: 33.416

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

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Parent related molecule:

MMs03545169
PUBCHEM-ZINC06116251