MMsINC Database Search


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MMsINC code: MMs00051495

Type: Neutral
Formula: C₁₁H₁₃FO₂

SMILES:

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

InChI:

InChI=1/C11H13FO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0628 kcal/mol

Physical Properties
Molecular Weight: 196.221 g/mol	logS: -3.04322	SlogP: 2.781	Reactive groups: 0

Topological Properties
Globularity: 0.086844	Sterimol/B1: 2.37561	Sterimol/B2: 3.05604	Sterimol/B3: 4.60652
Sterimol/B4: 4.87362	Sterimol/L: 12.6772

Surface and Volume Properties
Accessible surface: 404.427	Positive charged surface: 229.709	Negative charged surface: 174.718	Volume: 191.125
Hydrophobic surface: 331.245	Hydrophilic surface: 73.182

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.