MMsINC Database Search


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MMsINC code: MMs00021934

Type: Neutral
Formula: C₉H₉FO₂

SMILES:

Fc1ccccc1C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.828 kcal/mol

Physical Properties
Molecular Weight: 168.167 g/mol	logS: -2.3888	SlogP: 2.0024	Reactive groups: 0

Topological Properties
Globularity: 0.0177409	Sterimol/B1: 2.37602	Sterimol/B2: 2.37634	Sterimol/B3: 3.40264
Sterimol/B4: 4.69946	Sterimol/L: 12.3873

Surface and Volume Properties
Accessible surface: 362.847	Positive charged surface: 216.896	Negative charged surface: 145.951	Volume: 157.625
Hydrophobic surface: 304.154	Hydrophilic surface: 58.693

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

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Ions/Tautomers related molecules: no related molecules available.