MMsINC Database Search


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MMsINC code: MMs03253175

Type: Neutral
Formula: C₁₃H₁₃FO

SMILES:

Fc1ccc(cc1)C(=C)C1CC(=O)CC1

InChI:

InChI=1/C13H13FO/c1-9(11-4-7-13(15)8-11)10-2-5-12(14)6-3-10/h2-3,5-6,11H,1,4,7-8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5586 kcal/mol

Physical Properties
Molecular Weight: 204.244 g/mol	logS: -2.98842	SlogP: 3.2081	Reactive groups: 0

Topological Properties
Globularity: 0.277365	Sterimol/B1: 2.097	Sterimol/B2: 2.64698	Sterimol/B3: 4.31665
Sterimol/B4: 6.48067	Sterimol/L: 11.2216

Surface and Volume Properties
Accessible surface: 406.175	Positive charged surface: 227.506	Negative charged surface: 178.67	Volume: 204.25
Hydrophobic surface: 324.058	Hydrophilic surface: 82.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.