MMsINC Database Search


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MMsINC code: MMs00053619

Type: Neutral
Formula: C₉H₉FO₂

SMILES:

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

InChI:

InChI=1/C9H9FO2/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7779 kcal/mol

Physical Properties
Molecular Weight: 168.167 g/mol	logS: -1.83195	SlogP: 2.124	Reactive groups: 0

Topological Properties
Globularity: 0.0283295	Sterimol/B1: 2.4113	Sterimol/B2: 2.44164	Sterimol/B3: 4.20875
Sterimol/B4: 4.32526	Sterimol/L: 11.3315

Surface and Volume Properties
Accessible surface: 346.107	Positive charged surface: 202.09	Negative charged surface: 144.017	Volume: 155.375
Hydrophobic surface: 256.545	Hydrophilic surface: 89.562

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.