MMsINC Database Search


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MMsINC code: MMs02699012

Type: Neutral
Formula: C₁₃H₁₂FNO

SMILES:

Fc1ccc(cc1)CNc1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3245 kcal/mol

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

Topological Properties
Globularity: 0.0779589	Sterimol/B1: 2.4309	Sterimol/B2: 3.36612	Sterimol/B3: 4.07291
Sterimol/B4: 4.85878	Sterimol/L: 15.0394

Surface and Volume Properties
Accessible surface: 440.309	Positive charged surface: 246.79	Negative charged surface: 193.519	Volume: 209.25
Hydrophobic surface: 370.584	Hydrophilic surface: 69.725

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.