MMsINC Database Search


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

MMsINC code: MMs00007422

Type: Neutral
Formula: C₉H₉FO₂

SMILES:

Fc1ccc(cc1)C(C(O)=O)C

InChI:

InChI=1/C9H9FO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9715 kcal/mol

Physical Properties
Molecular Weight: 168.167 g/mol	logS: -1.9125	SlogP: 2.0138	Reactive groups: 0

Topological Properties
Globularity: 0.202613	Sterimol/B1: 2.24099	Sterimol/B2: 3.55356	Sterimol/B3: 4.01149
Sterimol/B4: 4.89031	Sterimol/L: 10.8276

Surface and Volume Properties
Accessible surface: 346.768	Positive charged surface: 191.659	Negative charged surface: 155.109	Volume: 155.25
Hydrophobic surface: 239.394	Hydrophilic surface: 107.374

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00007423
ACROSORGANICS-ZINC00394727