MMsINC Database Search


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MMsINC code: MMs00777983

Type: Neutral
Formula: C₁₅H₁₂INO₃

SMILES:

Ic1ccc(NC(=O)c2ccccc2C)cc1C(O)=O

InChI:

InChI=1/C15H12INO3/c1-9-4-2-3-5-11(9)14(18)17-10-6-7-13(16)12(8-10)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7376 kcal/mol

Physical Properties
Molecular Weight: 381.169 g/mol	logS: -4.78971	SlogP: 3.55012	Reactive groups: 0

Topological Properties
Globularity: 0.0207759	Sterimol/B1: 2.55097	Sterimol/B2: 2.57625	Sterimol/B3: 3.03505
Sterimol/B4: 6.78072	Sterimol/L: 16.1436

Surface and Volume Properties
Accessible surface: 511.183	Positive charged surface: 249.08	Negative charged surface: 262.103	Volume: 269.75
Hydrophobic surface: 403.25	Hydrophilic surface: 107.933

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

MMs00777984
CHEMBRIDGE-ZINC04700974