MMsINC Database Search


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MMsINC code: MMs00053117

Type: Neutral
Formula: C₁₀H₁₃FO₂

SMILES:

Fc1cc(OC)ccc1OC(C)C

InChI:

InChI=1/C10H13FO2/c1-7(2)13-10-5-4-8(12-3)6-9(10)11/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3024 kcal/mol

Physical Properties
Molecular Weight: 184.21 g/mol	logS: -2.43504	SlogP: 2.6215	Reactive groups: 0

Topological Properties
Globularity: 0.0565915	Sterimol/B1: 2.31945	Sterimol/B2: 2.97364	Sterimol/B3: 3.93782
Sterimol/B4: 4.97493	Sterimol/L: 13.2123

Surface and Volume Properties
Accessible surface: 393.324	Positive charged surface: 265.28	Negative charged surface: 128.044	Volume: 180.875
Hydrophobic surface: 336.86	Hydrophilic surface: 56.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.