MMsINC Database Search


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MMsINC code: MMs00352525

Type: Neutral
Formula: C₁₃H₁₆FNO₂

SMILES:

Fc1ccc(cc1)C(OC1CCN(CC1)C)=O

InChI:

InChI=1/C13H16FNO2/c1-15-8-6-12(7-9-15)17-13(16)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8116 kcal/mol

Physical Properties
Molecular Weight: 237.274 g/mol	logS: -2.51186	SlogP: 2.0767	Reactive groups: 0

Topological Properties
Globularity: 0.0528366	Sterimol/B1: 2.97706	Sterimol/B2: 3.43745	Sterimol/B3: 3.5739
Sterimol/B4: 3.73427	Sterimol/L: 15.4782

Surface and Volume Properties
Accessible surface: 463.963	Positive charged surface: 321.703	Negative charged surface: 142.26	Volume: 230.5
Hydrophobic surface: 433.26	Hydrophilic surface: 30.703

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

MMs00352526
ASINEX-ZINC04560840