MMsINC Database Search


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MMsINC code: MMs00014660

Type: Neutral
Formula: C₉H₉FO₂

SMILES:

Fc1ccccc1CC(OC)=O

InChI:

InChI=1/C9H9FO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5096 kcal/mol

Physical Properties
Molecular Weight: 168.167 g/mol	logS: -2.12306	SlogP: 1.54117	Reactive groups: 1

Topological Properties
Globularity: 0.103334	Sterimol/B1: 2.33078	Sterimol/B2: 3.66869	Sterimol/B3: 3.84653
Sterimol/B4: 4.0936	Sterimol/L: 12.1472

Surface and Volume Properties
Accessible surface: 362.97	Positive charged surface: 231.386	Negative charged surface: 131.584	Volume: 157
Hydrophobic surface: 325.134	Hydrophilic surface: 37.836

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.