MMsINC Database Search


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

MMsINC code: MMs01379253

Type: Tautomer
Formula: C₁₃H₁₆FNO₃

SMILES:

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

InChI:

InChI=1/C13H16FNO3/c1-8(2)7-11(13(17)18)15-12(16)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9284 kcal/mol

Physical Properties
Molecular Weight: 253.273 g/mol	logS: -3.38125	SlogP: 2.0548	Reactive groups: 0

Topological Properties
Globularity: 0.138723	Sterimol/B1: 2.39506	Sterimol/B2: 2.91712	Sterimol/B3: 4.12019
Sterimol/B4: 7.45002	Sterimol/L: 13.4164

Surface and Volume Properties
Accessible surface: 475.545	Positive charged surface: 263.78	Negative charged surface: 211.766	Volume: 237.5
Hydrophobic surface: 320.331	Hydrophilic surface: 155.214

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs01379252
ENAMINE-ZINC03335019