MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03020751

Type: Ionized
Formula: C₁₃H₁₉FNO+

SMILES:

Fc1cc(ccc1)C(=O)C([NH2+]C(C)(C)C)C

InChI:

InChI=1/C13H18FNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4508 kcal/mol

Physical Properties
Molecular Weight: 224.299 g/mol	logS: -3.03616	SlogP: 1.7588	Reactive groups: 0

Topological Properties
Globularity: 0.141819	Sterimol/B1: 2.2142	Sterimol/B2: 2.48509	Sterimol/B3: 5.23506
Sterimol/B4: 5.33283	Sterimol/L: 13.5807

Surface and Volume Properties
Accessible surface: 454.276	Positive charged surface: 272.735	Negative charged surface: 181.542	Volume: 236.25
Hydrophobic surface: 355.996	Hydrophilic surface: 98.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03020750
PUBCHEM-ZINC03607975