MMsINC Database Search


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

MMsINC code: MMs02116131

Type: Ionized
Formula: C₁₅H₁₂FO₃-

SMILES:

Fc1cc(OC(C(=O)[O-])C)ccc1-c1ccccc1

InChI:

InChI=1/C15H13FO3/c1-10(15(17)18)19-12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0362 kcal/mol

Physical Properties
Molecular Weight: 259.256 g/mol	logS: -4.74012	SlogP: 2.0099	Reactive groups: 0

Topological Properties
Globularity: 0.042832	Sterimol/B1: 2.50158	Sterimol/B2: 2.59035	Sterimol/B3: 4.06418
Sterimol/B4: 4.99776	Sterimol/L: 15.8747

Surface and Volume Properties
Accessible surface: 485.029	Positive charged surface: 240.159	Negative charged surface: 239.487	Volume: 241
Hydrophobic surface: 374.897	Hydrophilic surface: 110.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02116130
KEYORGANICS-ZINC04014023