MMsINC Database Search


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MMsINC code: MMs00052496

Type: Neutral
Formula: C₈H₇FO₂

SMILES:

Fc1cc(OC)c(cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8528 kcal/mol

Physical Properties
Molecular Weight: 154.14 g/mol	logS: -1.73635	SlogP: 1.6468	Reactive groups: 1

Topological Properties
Globularity: 0.0217129	Sterimol/B1: 2.37316	Sterimol/B2: 2.37596	Sterimol/B3: 4.58972
Sterimol/B4: 4.84007	Sterimol/L: 9.57384

Surface and Volume Properties
Accessible surface: 327.372	Positive charged surface: 206.358	Negative charged surface: 121.014	Volume: 138.125
Hydrophobic surface: 260.988	Hydrophilic surface: 66.384

Pharmacophoric Properties
Hydrogen bond donors: 0	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.