MMsINC Database Search


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MMsINC code: MMs00721262

Type: Neutral
Formula: C₁₈H₁₈FIN₂O₃

SMILES:

Ic1cc(C(=O)NCCCCO)c(NC(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C18H18FIN2O3/c19-13-5-3-12(4-6-13)17(24)22-16-8-7-14(20)11-15(16)18(25)21-9-1-2-10-23/h3-8,11,23H,1-2,9-10H2,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6497 kcal/mol

Physical Properties
Molecular Weight: 456.255 g/mol	logS: -4.9885	SlogP: 3.1849	Reactive groups: 0

Topological Properties
Globularity: 0.0181649	Sterimol/B1: 2.097	Sterimol/B2: 3.27449	Sterimol/B3: 5.00983
Sterimol/B4: 9.44976	Sterimol/L: 17.993

Surface and Volume Properties
Accessible surface: 642.85	Positive charged surface: 338.99	Negative charged surface: 303.86	Volume: 342.125
Hydrophobic surface: 529.812	Hydrophilic surface: 113.038

Pharmacophoric Properties
Hydrogen bond donors: 3	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.