MMsINC Database Search


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

MMsINC code: MMs01599992

Type: Neutral
Formula: C₁₉H₁₈FNO₄

SMILES:

Fc1cc(ccc1)C(OCC(=O)c1ccc(NC(=O)CCC)cc1)=O

InChI:

InChI=1/C19H18FNO4/c1-2-4-18(23)21-16-9-7-13(8-10-16)17(22)12-25-19(24)14-5-3-6-15(20)11-14/h3,5-11H,2,4,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8129 kcal/mol

Physical Properties
Molecular Weight: 343.354 g/mol	logS: -5.08728	SlogP: 3.604	Reactive groups: 0

Topological Properties
Globularity: 0.00770202	Sterimol/B1: 2.75973	Sterimol/B2: 2.89267	Sterimol/B3: 2.937
Sterimol/B4: 6.12922	Sterimol/L: 21.6067

Surface and Volume Properties
Accessible surface: 631.685	Positive charged surface: 366.458	Negative charged surface: 265.227	Volume: 321.625
Hydrophobic surface: 488.598	Hydrophilic surface: 143.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.