MMsINC Database Search


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

MMsINC code: MMs02119300

Type: Neutral
Formula: C₁₆H₁₄F₃NO₃

SMILES:

FC(F)(F)c1cc(Oc2cc(ccc2)C(N)CC(O)=O)ccc1

InChI:

InChI=1/C16H14F3NO3/c17-16(18,19)11-4-2-6-13(8-11)23-12-5-1-3-10(7-12)14(20)9-15(21)22/h1-8,14H,9,20H2,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5187 kcal/mol

Physical Properties
Molecular Weight: 325.286 g/mol	logS: -3.76682	SlogP: 4.3792	Reactive groups: 0

Topological Properties
Globularity: 0.183044	Sterimol/B1: 2.52393	Sterimol/B2: 4.19564	Sterimol/B3: 4.27458
Sterimol/B4: 8.52533	Sterimol/L: 12.7909

Surface and Volume Properties
Accessible surface: 536.098	Positive charged surface: 265.789	Negative charged surface: 270.309	Volume: 275.75
Hydrophobic surface: 289.402	Hydrophilic surface: 246.696

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:

Ions/Tautomers related molecules: no related molecules available.