MMsINC Database Search


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MMsINC code: MMs00023334

Type: Neutral
Formula: C₈H₇FO₂

SMILES:

Fc1ccc(cc1OC)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5966 kcal/mol

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

Topological Properties
Globularity: 0.0200611	Sterimol/B1: 2.37388	Sterimol/B2: 2.37651	Sterimol/B3: 3.94672
Sterimol/B4: 4.97047	Sterimol/L: 10.2364

Surface and Volume Properties
Accessible surface: 325.751	Positive charged surface: 204.505	Negative charged surface: 121.246	Volume: 141
Hydrophobic surface: 255.001	Hydrophilic surface: 70.75

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.