MMsINC Database Search


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MMsINC code: MMs02861351

Type: Neutral
Formula: C₁₁H₁₃FO

SMILES:

Fc1ccc(cc1)C(O)(C)C1CC1

InChI:

InChI=1/C11H13FO/c1-11(13,8-2-3-8)9-4-6-10(12)7-5-9/h4-8,13H,2-3H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3272 kcal/mol

Physical Properties
Molecular Weight: 180.222 g/mol	logS: -2.4068	SlogP: 2.7547	Reactive groups: 0

Topological Properties
Globularity: 0.214919	Sterimol/B1: 2.35459	Sterimol/B2: 2.40017	Sterimol/B3: 4.87438
Sterimol/B4: 5.00349	Sterimol/L: 11.3922

Surface and Volume Properties
Accessible surface: 375.861	Positive charged surface: 210.125	Negative charged surface: 165.736	Volume: 182.125
Hydrophobic surface: 298.615	Hydrophilic surface: 77.246

Pharmacophoric Properties
Hydrogen bond donors: 1	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.