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MMsINC code: MMs00681174

Type: Neutral
Formula: C₁₅H₁₂INO₃

SMILES:

Ic1ccc(NCC(=O)c2ccc(cc2)C(O)=O)cc1

InChI:

InChI=1/C15H12INO3/c16-12-5-7-13(8-6-12)17-9-14(18)10-1-3-11(4-2-10)15(19)20/h1-8,17H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3218 kcal/mol

Physical Properties
Molecular Weight: 381.169 g/mol	logS: -4.24151	SlogP: 3.2842	Reactive groups: 0

Topological Properties
Globularity: 0.00288601	Sterimol/B1: 2.37415	Sterimol/B2: 2.37595	Sterimol/B3: 2.55078
Sterimol/B4: 6.03685	Sterimol/L: 18.2865

Surface and Volume Properties
Accessible surface: 530.943	Positive charged surface: 235.409	Negative charged surface: 295.534	Volume: 273.25
Hydrophobic surface: 387.509	Hydrophilic surface: 143.434

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

MMs00681175
CHEMBRIDGE-ZINC01178242