MMsINC Database Search


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

MMsINC code: MMs00047777

Type: Neutral
Formula: C₁₂H₁₂F₂O₂

SMILES:

Fc1cc(cc(F)c1)COC(=O)C1CCC1

InChI:

InChI=1/C12H12F2O2/c13-10-4-8(5-11(14)6-10)7-16-12(15)9-2-1-3-9/h4-6,9H,1-3,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2925 kcal/mol

Physical Properties
Molecular Weight: 226.222 g/mol	logS: -3.18065	SlogP: 3.0745	Reactive groups: 0

Topological Properties
Globularity: 0.0766258	Sterimol/B1: 2.47825	Sterimol/B2: 2.79389	Sterimol/B3: 3.70614
Sterimol/B4: 5.29074	Sterimol/L: 13.7908

Surface and Volume Properties
Accessible surface: 445.933	Positive charged surface: 121.627	Negative charged surface: 151.675	Volume: 204.375
Hydrophobic surface: 407.327	Hydrophilic surface: 38.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.