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MMsINC code: MMs01092889

Type: Neutral
Formula: C₁₉H₁₇IN₂O₃

SMILES:

Ic1cc(ccc1)C1NC(=O)NC(C)=C1C(OCc1ccccc1)=O

InChI:

InChI=1/C19H17IN2O3/c1-12-16(18(23)25-11-13-6-3-2-4-7-13)17(22-19(24)21-12)14-8-5-9-15(20)10-14/h2-10,17H,11H2,1H3,(H2,21,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9886 kcal/mol

Physical Properties
Molecular Weight: 448.26 g/mol	logS: -5.27698	SlogP: 4.0244	Reactive groups: 0

Topological Properties
Globularity: 0.142842	Sterimol/B1: 2.18636	Sterimol/B2: 3.28404	Sterimol/B3: 4.94074
Sterimol/B4: 9.42305	Sterimol/L: 14.5804

Surface and Volume Properties
Accessible surface: 581.746	Positive charged surface: 292.612	Negative charged surface: 289.134	Volume: 338.875
Hydrophobic surface: 461.405	Hydrophilic surface: 120.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.