MMsINC Database Search


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MMsINC code: MMs03231476

Type: Neutral
Formula: C₁₂H₁₃FO₂

SMILES:

Fc1ccccc1OC(=O)CCCC=C

InChI:

InChI=1/C12H13FO2/c1-2-3-4-9-12(14)15-11-8-6-5-7-10(11)13/h2,5-8H,1,3-4,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0602 kcal/mol

Physical Properties
Molecular Weight: 208.232 g/mol	logS: -3.42821	SlogP: 3.0874	Reactive groups: 0

Topological Properties
Globularity: 0.0534633	Sterimol/B1: 2.27257	Sterimol/B2: 3.18719	Sterimol/B3: 3.93605
Sterimol/B4: 4.41779	Sterimol/L: 15.218

Surface and Volume Properties
Accessible surface: 446.496	Positive charged surface: 251.362	Negative charged surface: 195.133	Volume: 205.875
Hydrophobic surface: 365.158	Hydrophilic surface: 81.338

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.