MMsINC Database Search


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

MMsINC code: MMs00849659

Type: Neutral
Formula: C₁₃H₉FO₃

SMILES:

Fc1cc(ccc1O)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H9FO3/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7,15H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0386 kcal/mol

Physical Properties
Molecular Weight: 232.21 g/mol	logS: -3.71369	SlogP: 2.8965	Reactive groups: 0

Topological Properties
Globularity: 0.00224587	Sterimol/B1: 2.13191	Sterimol/B2: 2.18523	Sterimol/B3: 2.49059
Sterimol/B4: 5.00543	Sterimol/L: 14.6165

Surface and Volume Properties
Accessible surface: 419.941	Positive charged surface: 198.589	Negative charged surface: 210.281	Volume: 204.75
Hydrophobic surface: 274.88	Hydrophilic surface: 145.061

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00849660
CHEMDIV-ZINC00362990