MMsINC Database Search


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

MMsINC code: MMs00080026

Type: Neutral
Formula: C₁₅H₁₆F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)C2CCCCC2C(O)=O)ccc1

InChI:

InChI=1/C15H16F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h3-5,8,11-12H,1-2,6-7H2,(H,19,20)(H,21,22)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6264 kcal/mol

Physical Properties
Molecular Weight: 315.291 g/mol	logS: -3.73514	SlogP: 3.8464	Reactive groups: 0

Topological Properties
Globularity: 0.106455	Sterimol/B1: 2.89198	Sterimol/B2: 3.39462	Sterimol/B3: 4.15709
Sterimol/B4: 6.67149	Sterimol/L: 13.5727

Surface and Volume Properties
Accessible surface: 499.355	Positive charged surface: 265.957	Negative charged surface: 233.398	Volume: 262.25
Hydrophobic surface: 297.926	Hydrophilic surface: 201.429

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

MMs00080027
ASINEX-ZINC00129778