MMsINC Database Search


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

MMsINC code: MMs00020414

Type: Neutral
Formula: C₉H₉FO₂

SMILES:

Fc1cc(OC)c(cc1)C(=O)C

InChI:

InChI=1/C9H9FO2/c1-6(11)8-4-3-7(10)5-9(8)12-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0182 kcal/mol

Physical Properties
Molecular Weight: 168.167 g/mol	logS: -2.04251	SlogP: 2.0369	Reactive groups: 0

Topological Properties
Globularity: 0.0297586	Sterimol/B1: 2.37274	Sterimol/B2: 2.51301	Sterimol/B3: 3.14792
Sterimol/B4: 5.81601	Sterimol/L: 9.6667

Surface and Volume Properties
Accessible surface: 351.335	Positive charged surface: 218.232	Negative charged surface: 133.103	Volume: 156.875
Hydrophobic surface: 311.711	Hydrophilic surface: 39.624

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.