MMsINC Database Search


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MMsINC code: MMs00504499

Type: Neutral
Formula: C₁₃H₁₂FNO

SMILES:

Fc1ccc(NCc2ccccc2O)cc1

InChI:

InChI=1/C13H12FNO/c14-11-5-7-12(8-6-11)15-9-10-3-1-2-4-13(10)16/h1-8,15-16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9422 kcal/mol

Physical Properties
Molecular Weight: 217.243 g/mol	logS: -2.88227	SlogP: 3.4098	Reactive groups: 0

Topological Properties
Globularity: 0.0895422	Sterimol/B1: 2.20983	Sterimol/B2: 2.5888	Sterimol/B3: 4.36855
Sterimol/B4: 4.47218	Sterimol/L: 14.4773

Surface and Volume Properties
Accessible surface: 435.308	Positive charged surface: 237.924	Negative charged surface: 197.384	Volume: 211
Hydrophobic surface: 379.482	Hydrophilic surface: 55.826

Pharmacophoric Properties
Hydrogen bond donors: 2	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.