MMsINC Database Search


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

APOLLO-ZINC02567856

MMsINC code: MMs00054363

Type: Neutral
Formula: C₇H₃Cl₂FO₂

SMILES:

Clc1cc(C(O)=O)c(F)cc1Cl

InChI:

InChI=1/C7H3Cl2FO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7795 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 209.003 g/mol	logS: -3.11784	SlogP: 2.8307	Reactive groups: 0

Topological Properties
Globularity: 3.03021e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09835	Sterimol/B3: 3.6695
Sterimol/B4: 5.12005	Sterimol/L: 11.0271

Surface and Volume Properties
Accessible surface: 335.837	Positive charged surface: 110.276	Negative charged surface: 225.561	Volume: 149.125
Hydrophobic surface: 243.623	Hydrophilic surface: 92.214

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00054364
APOLLO-ZINC02567856