MMsINC Database Search


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

MMsINC code: MMs01970514

Type: Neutral
Formula: C₁₉H₂₀FNO₃

SMILES:

Fc1cc(ccc1-c1ccccc1)C(C(=O)NC(CC)C(O)=O)C

InChI:

InChI=1/C19H20FNO3/c1-3-17(19(23)24)21-18(22)12(2)14-9-10-15(16(20)11-14)13-7-5-4-6-8-13/h4-12,17H,3H2,1-2H3,(H,21,22)(H,23,24)/t12-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.187 kcal/mol

Physical Properties
Molecular Weight: 329.371 g/mol	logS: -5.04043	SlogP: 3.5756	Reactive groups: 0

Topological Properties
Globularity: 0.0720574	Sterimol/B1: 2.49195	Sterimol/B2: 2.89806	Sterimol/B3: 5.39832
Sterimol/B4: 6.57525	Sterimol/L: 17.5175

Surface and Volume Properties
Accessible surface: 583.686	Positive charged surface: 337.246	Negative charged surface: 241.674	Volume: 317.375
Hydrophobic surface: 431.763	Hydrophilic surface: 151.923

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01970515
IBS-ZINC06760088