MMsINC Database Search


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

ACROSORGANICS-ZINC00164540

MMsINC code: MMs00006188

Type: Ionized
Formula: C₇H₃F₂O₂-

SMILES:

Fc1cccc(F)c1C(=O)[O-]

InChI:

InChI=1/C7H4F2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5874 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.095 g/mol	logS: -2.20469	SlogP: 0.3283	Reactive groups: 0

Topological Properties
Globularity: 0.0447077	Sterimol/B1: 2.82387	Sterimol/B2: 2.82392	Sterimol/B3: 3.86745
Sterimol/B4: 3.86864	Sterimol/L: 9.24263

Surface and Volume Properties
Accessible surface: 294.454	Positive charged surface: 102.591	Negative charged surface: 191.863	Volume: 120.25
Hydrophobic surface: 209.054	Hydrophilic surface: 85.4

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:

MMs00006187
ACROSORGANICS-ZINC00164540