MMsINC Database Search


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MMsINC code: MMs03545640

Type: Neutral
Formula: C₁₅H₁₄INO₃

SMILES:

Ic1cc(-c2ccccc2)c(O)c(c1)C(=O)NCCO

InChI:

InChI=1/C15H14INO3/c16-11-8-12(10-4-2-1-3-5-10)14(19)13(9-11)15(20)17-6-7-18/h1-5,8-9,18-19H,6-7H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1461 kcal/mol

Physical Properties
Molecular Weight: 383.185 g/mol	logS: -4.38442	SlogP: 2.3859	Reactive groups: 0

Topological Properties
Globularity: 0.0325688	Sterimol/B1: 2.78396	Sterimol/B2: 3.06024	Sterimol/B3: 3.6249
Sterimol/B4: 7.55392	Sterimol/L: 16.0446

Surface and Volume Properties
Accessible surface: 544.512	Positive charged surface: 282.969	Negative charged surface: 256.757	Volume: 279.5
Hydrophobic surface: 428.923	Hydrophilic surface: 115.589

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.