MMsINC Database Search


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MMsINC code: MMs00794508

Type: Neutral
Formula: C₁₆H₁₄INO₃

SMILES:

Ic1ccc(NC(=O)c2cc(C)c(cc2)C)cc1C(O)=O

InChI:

InChI=1/C16H14INO3/c1-9-3-4-11(7-10(9)2)15(19)18-12-5-6-14(17)13(8-12)16(20)21/h3-8H,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4387 kcal/mol

Physical Properties
Molecular Weight: 395.196 g/mol	logS: -5.26363	SlogP: 3.85854	Reactive groups: 0

Topological Properties
Globularity: 0.0233015	Sterimol/B1: 2.31084	Sterimol/B2: 3.5424	Sterimol/B3: 3.80664
Sterimol/B4: 5.58699	Sterimol/L: 17.051

Surface and Volume Properties
Accessible surface: 550.08	Positive charged surface: 271.116	Negative charged surface: 278.964	Volume: 288.25
Hydrophobic surface: 429.868	Hydrophilic surface: 120.212

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

MMs00794509
CHEMBRIDGE-ZINC04828750