MMsINC Database Search


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MMsINC code: MMs00698834

Type: Ionized
Formula: C₁₂H₁₇FNO₂+

SMILES:

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

InChI:

InChI=1/C12H16FNO2/c1-14(2)8-3-9-16-12(15)10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2067 kcal/mol

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

Topological Properties
Globularity: 0.0288654	Sterimol/B1: 2.34668	Sterimol/B2: 3.79238	Sterimol/B3: 3.82125
Sterimol/B4: 4.55301	Sterimol/L: 15.7857

Surface and Volume Properties
Accessible surface: 478.107	Positive charged surface: 343.807	Negative charged surface: 134.299	Volume: 227.625
Hydrophobic surface: 382.238	Hydrophilic surface: 95.869

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:

MMs00698833
CHEMBRIDGE-ZINC01826319