MMsINC Database Search


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MMsINC code: MMs00724114

Type: Neutral
Formula: C₁₇H₁₈FNO₂

SMILES:

Fc1cc(ccc1)C(=O)NCCOc1cc(cc(c1)C)C

InChI:

InChI=1/C17H18FNO2/c1-12-8-13(2)10-16(9-12)21-7-6-19-17(20)14-4-3-5-15(18)11-14/h3-5,8-11H,6-7H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7485 kcal/mol

Physical Properties
Molecular Weight: 287.334 g/mol	logS: -4.61855	SlogP: 3.25134	Reactive groups: 0

Topological Properties
Globularity: 0.0713282	Sterimol/B1: 2.13569	Sterimol/B2: 3.17472	Sterimol/B3: 5.06043
Sterimol/B4: 6.49255	Sterimol/L: 16.0735

Surface and Volume Properties
Accessible surface: 562.395	Positive charged surface: 333.953	Negative charged surface: 228.442	Volume: 282.5
Hydrophobic surface: 516.959	Hydrophilic surface: 45.436

Pharmacophoric Properties
Hydrogen bond donors: 1	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.