MMsINC Database Search


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

MMsINC code: MMs00054854

Type: Ionized
Formula: C₁₃H₈FO₂-

SMILES:

Fc1cc(ccc1)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H9FO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2625 kcal/mol

Physical Properties
Molecular Weight: 215.203 g/mol	logS: -4.33609	SlogP: 1.8562	Reactive groups: 0

Topological Properties
Globularity: 0.0455128	Sterimol/B1: 2.1052	Sterimol/B2: 2.36043	Sterimol/B3: 3.19735
Sterimol/B4: 4.65771	Sterimol/L: 13.6144

Surface and Volume Properties
Accessible surface: 409.907	Positive charged surface: 172.603	Negative charged surface: 232.44	Volume: 198.25
Hydrophobic surface: 320.119	Hydrophilic surface: 89.788

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:

MMs00054853
APOLLO-ZINC02574075