MMsINC Database Search


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

MMsINC code: MMs03067284

Type: Ionized
Formula: C₁₇H₁₀F₄NO₂-

SMILES:

Fc1cc(ccc1)-c1[nH]c2c(cccc2C(F)(F)F)c1CC(=O)[O-]

InChI:

InChI=1/C17H11F4NO2/c18-10-4-1-3-9(7-10)15-12(8-14(23)24)11-5-2-6-13(16(11)22-15)17(19,20)21/h1-7,22H,8H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5389 kcal/mol

Physical Properties
Molecular Weight: 336.264 g/mol	logS: -5.71281	SlogP: 3.59667	Reactive groups: 0

Topological Properties
Globularity: 0.0721889	Sterimol/B1: 2.22751	Sterimol/B2: 3.05201	Sterimol/B3: 4.04645
Sterimol/B4: 7.74594	Sterimol/L: 13.7997

Surface and Volume Properties
Accessible surface: 507.279	Positive charged surface: 185.982	Negative charged surface: 316.465	Volume: 272.25
Hydrophobic surface: 327.917	Hydrophilic surface: 179.362

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:

MMs03067283
PUBCHEM-ZINC03742352