MMsINC Database Search


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MMsINC code: MMs02649441

Type: Ionized
Formula: C₁₂H₁₉FNO+

SMILES:

Fc1cc(ccc1)C[NH+](CCC)CCO

InChI:

InChI=1/C12H18FNO/c1-2-6-14(7-8-15)10-11-4-3-5-12(13)9-11/h3-5,9,15H,2,6-8,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6071 kcal/mol

Physical Properties
Molecular Weight: 212.288 g/mol	logS: -1.85336	SlogP: 0.8793	Reactive groups: 0

Topological Properties
Globularity: 0.200078	Sterimol/B1: 2.30916	Sterimol/B2: 3.78688	Sterimol/B3: 3.81808
Sterimol/B4: 6.36557	Sterimol/L: 12.8503

Surface and Volume Properties
Accessible surface: 446.965	Positive charged surface: 323.282	Negative charged surface: 123.683	Volume: 224.125
Hydrophobic surface: 374.271	Hydrophilic surface: 72.694

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02649440
PUBCHEM-ZINC00278558