MMsINC Database Search


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

MMsINC code: MMs01642303

Type: Neutral
Formula: C₁₉H₁₂F₂O₄

SMILES:

Fc1cc(ccc1F)C(=O)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C19H12F2O4/c20-15-6-5-13(8-16(15)21)18(23)10-25-19(24)14-7-11-3-1-2-4-12(11)9-17(14)22/h1-9,22H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7077 kcal/mol

Physical Properties
Molecular Weight: 342.297 g/mol	logS: -5.97175	SlogP: 3.8633	Reactive groups: 0

Topological Properties
Globularity: 0.00283205	Sterimol/B1: 2.29555	Sterimol/B2: 2.45381	Sterimol/B3: 2.50553
Sterimol/B4: 7.30255	Sterimol/L: 18.7314

Surface and Volume Properties
Accessible surface: 568.225	Positive charged surface: 271.674	Negative charged surface: 285.48	Volume: 295.5
Hydrophobic surface: 459.165	Hydrophilic surface: 109.06

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.