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MMsINC code: MMs02861494

Type: Ionized
Formula: C₁₄H₂₁FNO₂+

SMILES:

Fc1ccc(cc1)C(OCCC[NH+](CC)CC)=O

InChI:

InChI=1/C14H20FNO2/c1-3-16(4-2)10-5-11-18-14(17)12-6-8-13(15)9-7-12/h6-9H,3-5,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6126 kcal/mol

Physical Properties
Molecular Weight: 254.325 g/mol	logS: -2.79128	SlogP: 1.2973	Reactive groups: 0

Topological Properties
Globularity: 0.060171	Sterimol/B1: 2.28188	Sterimol/B2: 2.93815	Sterimol/B3: 4.29153
Sterimol/B4: 6.30934	Sterimol/L: 15.7485

Surface and Volume Properties
Accessible surface: 532.582	Positive charged surface: 353.879	Negative charged surface: 178.704	Volume: 263.5
Hydrophobic surface: 435.014	Hydrophilic surface: 97.568

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

search links for this molecule:

Parent related molecule:

MMs02861493
PUBCHEM-ZINC02036885