MMsINC Database Search


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MMsINC code: MMs00738876

Type: Ionized
Formula: C₁₂H₁₇FNO₂+

SMILES:

Fc1ccccc1C(OCCC[NH+](C)C)=O

InChI:

InChI=1/C12H16FNO2/c1-14(2)8-5-9-16-12(15)10-6-3-4-7-11(10)13/h3-4,6-7H,5,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4131 kcal/mol

Physical Properties
Molecular Weight: 226.271 g/mol	logS: -2.13686	SlogP: 0.5171	Reactive groups: 0

Topological Properties
Globularity: 0.0395245	Sterimol/B1: 2.25643	Sterimol/B2: 3.04138	Sterimol/B3: 4.27306
Sterimol/B4: 5.31627	Sterimol/L: 15.4545

Surface and Volume Properties
Accessible surface: 471.214	Positive charged surface: 345.178	Negative charged surface: 126.035	Volume: 229.625
Hydrophobic surface: 376.692	Hydrophilic surface: 94.522

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:

MMs00738875
CHEMBRIDGE-ZINC02900634