MMsINC Database Search


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

MMsINC code: MMs01314394

Type: Neutral
Formula: C₁₂H₁₂F₂NO₃-

SMILES:

Fc1cccc(F)c1C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C12H13F2NO3/c1-6(2)10(12(17)18)15-11(16)9-7(13)4-3-5-8(9)14/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6632 kcal/mol

Physical Properties
Molecular Weight: 256.228 g/mol	logS: -3.10801	SlogP: 0.4691	Reactive groups: 0

Topological Properties
Globularity: 0.116688	Sterimol/B1: 2.33161	Sterimol/B2: 2.33792	Sterimol/B3: 5.30258
Sterimol/B4: 5.82147	Sterimol/L: 13.3526

Surface and Volume Properties
Accessible surface: 439.69	Positive charged surface: 221.835	Negative charged surface: 217.855	Volume: 222.375
Hydrophobic surface: 301.533	Hydrophilic surface: 138.157

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:

Ions/Tautomers related molecules

MMs01314395
ENAMINE-ZINC03222753