MMsINC Database Search


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MMsINC code: MMs00055643

Type: Neutral
Formula: C₁₁H₁₃FO₂

SMILES:

FCCCOc1ccc(cc1)C(=O)C

InChI:

InChI=1/C11H13FO2/c1-9(13)10-3-5-11(6-4-10)14-8-2-7-12/h3-6H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8197 kcal/mol

Physical Properties
Molecular Weight: 196.221 g/mol	logS: -2.27299	SlogP: 2.6276	Reactive groups: 1

Topological Properties
Globularity: 0.0200081	Sterimol/B1: 2.13769	Sterimol/B2: 2.37736	Sterimol/B3: 2.51228
Sterimol/B4: 5.67877	Sterimol/L: 14.5459

Surface and Volume Properties
Accessible surface: 418.3	Positive charged surface: 253.539	Negative charged surface: 164.761	Volume: 191.75
Hydrophobic surface: 333.679	Hydrophilic surface: 84.621

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.