MMsINC Database Search


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MMsINC code: MMs01120300

Type: Neutral
Formula: C₈H₇FO₂

SMILES:

Fc1c(cccc1OC)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0703 kcal/mol

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

Topological Properties
Globularity: 0.0159152	Sterimol/B1: 2.37384	Sterimol/B2: 2.37655	Sterimol/B3: 3.38941
Sterimol/B4: 4.78968	Sterimol/L: 11.155

Surface and Volume Properties
Accessible surface: 325.357	Positive charged surface: 208.143	Negative charged surface: 117.214	Volume: 138.625
Hydrophobic surface: 253.278	Hydrophilic surface: 72.079

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.