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MMsINC code: MMs00823746

Type: Neutral
Formula: C₁₅H₁₄INO₂

SMILES:

Ic1cc2c(nc3c(CCCCC3)c2C(O)=O)cc1

InChI:

InChI=1/C15H14INO2/c16-9-6-7-13-11(8-9)14(15(18)19)10-4-2-1-3-5-12(10)17-13/h6-8H,1-5H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6799 kcal/mol

Physical Properties
Molecular Weight: 367.186 g/mol	logS: -4.53837	SlogP: 3.80644	Reactive groups: 0

Topological Properties
Globularity: 0.0598108	Sterimol/B1: 2.96571	Sterimol/B2: 3.09583	Sterimol/B3: 3.18177
Sterimol/B4: 7.03315	Sterimol/L: 14.6433

Surface and Volume Properties
Accessible surface: 488.844	Positive charged surface: 241.212	Negative charged surface: 242.096	Volume: 263.625
Hydrophobic surface: 392.171	Hydrophilic surface: 96.673

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00823747
CHEMBRIDGE-ZINC04993939