MMsINC Database Search


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

MMsINC code: MMs02217119

Type: Ionized
Formula: C₁₆H₁₃FNO₃-

SMILES:

Fc1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H14FNO3/c17-13-8-6-11(7-9-13)10-14(16(20)21)18-15(19)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,18,19)(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8992 kcal/mol

Physical Properties
Molecular Weight: 286.282 g/mol	logS: -3.91165	SlogP: 0.91667	Reactive groups: 0

Topological Properties
Globularity: 0.179757	Sterimol/B1: 3.42791	Sterimol/B2: 4.07825	Sterimol/B3: 5.12019
Sterimol/B4: 6.47249	Sterimol/L: 12.5622

Surface and Volume Properties
Accessible surface: 498.997	Positive charged surface: 243.385	Negative charged surface: 255.612	Volume: 264.875
Hydrophobic surface: 389.385	Hydrophilic surface: 109.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02217118
NCID-ZINC00453055