MMsINC Database Search


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MMsINC code: MMs01502072

Type: Neutral
Formula: C₁₈H₂₀FNO₃

SMILES:

Fc1cc(NC(=O)CCCOc2ccccc2OCC)ccc1

InChI:

InChI=1/C18H20FNO3/c1-2-22-16-9-3-4-10-17(16)23-12-6-11-18(21)20-15-8-5-7-14(19)13-15/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4169 kcal/mol

Physical Properties
Molecular Weight: 317.36 g/mol	logS: -4.18795	SlogP: 4.0221	Reactive groups: 0

Topological Properties
Globularity: 0.0143659	Sterimol/B1: 2.0446	Sterimol/B2: 2.56389	Sterimol/B3: 2.95555
Sterimol/B4: 8.90639	Sterimol/L: 18.2799

Surface and Volume Properties
Accessible surface: 616.405	Positive charged surface: 392.826	Negative charged surface: 223.58	Volume: 306.875
Hydrophobic surface: 539.024	Hydrophilic surface: 77.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.