MMsINC Database Search


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MMsINC code: MMs02862881

Type: Neutral
Formula: C₁₁H₁₃FO₂

SMILES:

FCCCCOC(=O)c1ccccc1

InChI:

InChI=1/C11H13FO2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3049 kcal/mol

Physical Properties
Molecular Weight: 196.221 g/mol	logS: -2.49384	SlogP: 2.5931	Reactive groups: 1

Topological Properties
Globularity: 0.0175047	Sterimol/B1: 2.37414	Sterimol/B2: 2.37649	Sterimol/B3: 3.38692
Sterimol/B4: 4.63205	Sterimol/L: 15.0743

Surface and Volume Properties
Accessible surface: 430.908	Positive charged surface: 265.693	Negative charged surface: 165.215	Volume: 193.25
Hydrophobic surface: 354.991	Hydrophilic surface: 75.917

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.