MMsINC Database Search


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

MMsINC code: MMs00499883

Type: Neutral
Formula: C₁₈H₁₈FNO₄

SMILES:

Fc1ccc(cc1)C(=O)NC(CC(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H18FNO4/c1-2-24-15-9-5-12(6-10-15)16(11-17(21)22)20-18(23)13-3-7-14(19)8-4-13/h3-10,16H,2,11H2,1H3,(H,20,23)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7171 kcal/mol

Physical Properties
Molecular Weight: 331.343 g/mol	logS: -3.84924	SlogP: 3.2657	Reactive groups: 0

Topological Properties
Globularity: 0.0587462	Sterimol/B1: 2.80421	Sterimol/B2: 3.47146	Sterimol/B3: 3.57131
Sterimol/B4: 8.77935	Sterimol/L: 17.1077

Surface and Volume Properties
Accessible surface: 589.104	Positive charged surface: 335.071	Negative charged surface: 254.033	Volume: 306.375
Hydrophobic surface: 443.102	Hydrophilic surface: 146.002

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00499884
CHEMBLOCK-ZINC00116251