MMsINC Database Search


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MMsINC code: MMs01754738

Type: Neutral
Formula: C₁₃H₁₂F₂O

SMILES:

Fc1cc(F)ccc1C1C=C(C)C(=O)CC1

InChI:

InChI=1/C13H12F2O/c1-8-6-9(2-5-13(8)16)11-4-3-10(14)7-12(11)15/h3-4,6-7,9H,2,5H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.784 kcal/mol

Physical Properties
Molecular Weight: 222.234 g/mol	logS: -2.97108	SlogP: 3.3576	Reactive groups: 1

Topological Properties
Globularity: 0.161317	Sterimol/B1: 2.34431	Sterimol/B2: 3.19845	Sterimol/B3: 4.02467
Sterimol/B4: 5.86994	Sterimol/L: 12.2994

Surface and Volume Properties
Accessible surface: 411.477	Positive charged surface: 223.566	Negative charged surface: 187.911	Volume: 204.75
Hydrophobic surface: 364.631	Hydrophilic surface: 46.846

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.