MMsINC Database Search


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

MMsINC code: MMs00836807

Type: Ionized
Formula: C₁₄H₇F₄O₂-

SMILES:

Fc1c(Cc2ccccc2)c(C(=O)[O-])c(F)c(F)c1F

InChI:

InChI=1/C14H8F4O2/c15-10-8(6-7-4-2-1-3-5-7)9(14(19)20)11(16)13(18)12(10)17/h1-5H,6H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5492 kcal/mol

Physical Properties
Molecular Weight: 283.2 g/mol	logS: -4.59758	SlogP: 2.19727	Reactive groups: 0

Topological Properties
Globularity: 0.162847	Sterimol/B1: 2.272	Sterimol/B2: 4.583	Sterimol/B3: 4.67345
Sterimol/B4: 4.80261	Sterimol/L: 12.04

Surface and Volume Properties
Accessible surface: 431.347	Positive charged surface: 168.012	Negative charged surface: 263.335	Volume: 223
Hydrophobic surface: 360.474	Hydrophilic surface: 70.873

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00836806
CHEMDIV-ZINC00186880