MMsINC Database Search


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

MMsINC code: MMs02546576

Type: Neutral
Formula: C₁₂H₁₃FO₃

SMILES:

Fc1ccc(cc1)CC(C(=O)C)C(OC)=O

InChI:

InChI=1/C12H13FO3/c1-8(14)11(12(15)16-2)7-9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.035 kcal/mol

Physical Properties
Molecular Weight: 224.231 g/mol	logS: -2.21825	SlogP: 1.74637	Reactive groups: 0

Topological Properties
Globularity: 0.11075	Sterimol/B1: 2.42215	Sterimol/B2: 2.47786	Sterimol/B3: 4.0931
Sterimol/B4: 5.96391	Sterimol/L: 13.7461

Surface and Volume Properties
Accessible surface: 431.352	Positive charged surface: 263.675	Negative charged surface: 167.676	Volume: 209.625
Hydrophobic surface: 379.891	Hydrophilic surface: 51.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.