MMsINC Database Search


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

MMsINC code: MMs03479973

Type: Ionized
Formula: C₁₇H₂₁FNO₄+

SMILES:

Fc1ccc(cc1)C(OC1CC2[NH+](C(CC2)C1C(OC)=O)C)=O

InChI:

InChI=1/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0753 kcal/mol

Physical Properties
Molecular Weight: 322.356 g/mol	logS: -3.00273	SlogP: 0.5897	Reactive groups: 0

Topological Properties
Globularity: 0.0836312	Sterimol/B1: 2.55994	Sterimol/B2: 4.87563	Sterimol/B3: 4.89596
Sterimol/B4: 5.40541	Sterimol/L: 15.2462

Surface and Volume Properties
Accessible surface: 534.329	Positive charged surface: 367.807	Negative charged surface: 166.523	Volume: 300.875
Hydrophobic surface: 456.222	Hydrophilic surface: 78.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03479972
PUBCHEM-ZINC05996010