MMsINC Database Search


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MMsINC code: MMs02858806

Type: Neutral
Formula: C₁₂H₁₃FO₂

SMILES:

Fc1ccc(cc1)C(CC=C)C(OC)=O

InChI:

InChI=1/C12H13FO2/c1-3-4-11(12(14)15-2)9-5-7-10(13)8-6-9/h3,5-8,11H,1,4H2,2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.117 kcal/mol

Physical Properties
Molecular Weight: 208.232 g/mol	logS: -3.00267	SlogP: 2.6584	Reactive groups: 0

Topological Properties
Globularity: 0.190189	Sterimol/B1: 2.24175	Sterimol/B2: 3.43474	Sterimol/B3: 3.99411
Sterimol/B4: 8.2352	Sterimol/L: 12.4414

Surface and Volume Properties
Accessible surface: 430.122	Positive charged surface: 263.738	Negative charged surface: 166.384	Volume: 205.75
Hydrophobic surface: 357.836	Hydrophilic surface: 72.286

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.