MMsINC Database Search


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MMsINC code: MMs00051167

Type: Neutral
Formula: C₈H₇FO₂

SMILES:

Fc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5507 kcal/mol

Physical Properties
Molecular Weight: 154.14 g/mol	logS: -2.06159	SlogP: 1.6123	Reactive groups: 0

Topological Properties
Globularity: 0.0132009	Sterimol/B1: 2.37487	Sterimol/B2: 2.37552	Sterimol/B3: 3.85086
Sterimol/B4: 4.02242	Sterimol/L: 11.0837

Surface and Volume Properties
Accessible surface: 331.534	Positive charged surface: 198.393	Negative charged surface: 133.141	Volume: 142.375
Hydrophobic surface: 290.048	Hydrophilic surface: 41.486

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.