MMsINC Database Search


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

MMsINC code: MMs02132466

Type: Ionized
Formula: C₁₇H₂₁FNO₃-

SMILES:

Fc1ccc(cc1)CNC(=O)CC1(CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C17H22FNO3/c18-14-6-4-13(5-7-14)12-19-15(20)10-17(11-16(21)22)8-2-1-3-9-17/h4-7H,1-3,8-12H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8691 kcal/mol

Physical Properties
Molecular Weight: 306.357 g/mol	logS: -4.52195	SlogP: 2.1889	Reactive groups: 0

Topological Properties
Globularity: 0.112063	Sterimol/B1: 2.54954	Sterimol/B2: 3.30979	Sterimol/B3: 4.07852
Sterimol/B4: 6.98715	Sterimol/L: 15.1502

Surface and Volume Properties
Accessible surface: 523.052	Positive charged surface: 322.337	Negative charged surface: 200.716	Volume: 294.625
Hydrophobic surface: 426.114	Hydrophilic surface: 96.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs02132465
MAYBRIDGE-ZINC00105658