MMsINC Database Search


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

MMsINC code: MMs00832454

Type: Neutral
Formula: C₁₅H₁₀F₂O₄

SMILES:

Fc1cc(F)ccc1COC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C15H10F2O4/c16-10-6-5-9(13(17)7-10)8-21-15(20)12-4-2-1-3-11(12)14(18)19/h1-7H,8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9755 kcal/mol

Physical Properties
Molecular Weight: 292.237 g/mol	logS: -4.09387	SlogP: 3.2864	Reactive groups: 0

Topological Properties
Globularity: 0.0090062	Sterimol/B1: 2.4523	Sterimol/B2: 2.80806	Sterimol/B3: 3.04304
Sterimol/B4: 6.57771	Sterimol/L: 14.7962

Surface and Volume Properties
Accessible surface: 495.068	Positive charged surface: 238.768	Negative charged surface: 256.299	Volume: 246.875
Hydrophobic surface: 379.63	Hydrophilic surface: 115.438

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00832455
CHEMDIV-ZINC00096421