MMsINC Database Search


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

MMsINC code: MMs01293874

Type: Neutral
Formula: C₁₃H₁₀F₂O₄

SMILES:

FC(F)Oc1cc(ccc1)C(OCc1occc1)=O

InChI:

InChI=1/C13H10F2O4/c14-13(15)19-10-4-1-3-9(7-10)12(16)18-8-11-5-2-6-17-11/h1-7,13H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4263 kcal/mol

Physical Properties
Molecular Weight: 268.215 g/mol	logS: -3.42033	SlogP: 3.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0325858	Sterimol/B1: 2.56397	Sterimol/B2: 3.01125	Sterimol/B3: 3.46953
Sterimol/B4: 5.829	Sterimol/L: 15.931

Surface and Volume Properties
Accessible surface: 478.507	Positive charged surface: 229.641	Negative charged surface: 248.867	Volume: 226.875
Hydrophobic surface: 333.827	Hydrophilic surface: 144.68

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.