MMsINC Database Search


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

MMsINC code: MMs03067439

Type: Ionized
Formula: C₁₆H₁₀F₂NO₂-

SMILES:

Fc1c2[nH]c(-c3ccc(F)cc3)c(c2ccc1)CC(=O)[O-]

InChI:

InChI=1/C16H11F2NO2/c17-10-6-4-9(5-7-10)15-12(8-14(20)21)11-2-1-3-13(18)16(11)19-15/h1-7,19H,8H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6133 kcal/mol

Physical Properties
Molecular Weight: 286.257 g/mol	logS: -4.95124	SlogP: 2.40547	Reactive groups: 0

Topological Properties
Globularity: 0.0970018	Sterimol/B1: 3.30208	Sterimol/B2: 4.1185	Sterimol/B3: 4.74972
Sterimol/B4: 5.52121	Sterimol/L: 14.199

Surface and Volume Properties
Accessible surface: 477.122	Positive charged surface: 218.12	Negative charged surface: 255.671	Volume: 248
Hydrophobic surface: 378.69	Hydrophilic surface: 98.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03067438
PUBCHEM-ZINC03742527