MMsINC Database Search


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MMsINC code: MMs02649620

Type: Ionized
Formula: C₁₂H₁₉FNO+

SMILES:

Fc1ccc(cc1)C[NH+](CCC)CCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1796 kcal/mol

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

Topological Properties
Globularity: 0.187623	Sterimol/B1: 2.49105	Sterimol/B2: 3.70093	Sterimol/B3: 4.03984
Sterimol/B4: 5.73921	Sterimol/L: 13.2249

Surface and Volume Properties
Accessible surface: 440.205	Positive charged surface: 318.945	Negative charged surface: 121.26	Volume: 224
Hydrophobic surface: 368.825	Hydrophilic surface: 71.38

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:

MMs02649619
PUBCHEM-ZINC00279306