MMsINC Database Search


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

ACROSORGANICS-ZINC00388531

MMsINC code: MMs00007052

Type: Neutral
Formula: C₈H₆F₂O₂

SMILES:

Fc1cc(F)ccc1CC(O)=O

InChI:

InChI=1/C8H6F2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8739 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.13 g/mol	logS: -2.00571	SlogP: 1.59187	Reactive groups: 0

Topological Properties
Globularity: 0.10337	Sterimol/B1: 2.5647	Sterimol/B2: 3.07659	Sterimol/B3: 3.20562
Sterimol/B4: 4.88688	Sterimol/L: 10.9276

Surface and Volume Properties
Accessible surface: 328.569	Positive charged surface: 165.596	Negative charged surface: 162.973	Volume: 141
Hydrophobic surface: 234.684	Hydrophilic surface: 93.885

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

MMs00007053
ACROSORGANICS-ZINC00388531