MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00798065

Type: Neutral
Formula: C₁₅H₁₂INO₃

SMILES:

Ic1ccc(cc1)C(=O)Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C15H12INO3/c1-9-2-3-11(15(19)20)8-13(9)17-14(18)10-4-6-12(16)7-5-10/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)=70.7835 kcal/mol

Physical Properties
Molecular Weight: 381.169 g/mol	logS: -4.47626	SlogP: 3.55012	Reactive groups: 0

Topological Properties
Globularity: 0.0165784	Sterimol/B1: 2.13275	Sterimol/B2: 2.29551	Sterimol/B3: 2.98939
Sterimol/B4: 7.87528	Sterimol/L: 16.6024

Surface and Volume Properties
Accessible surface: 524.186	Positive charged surface: 232.158	Negative charged surface: 292.028	Volume: 273.625
Hydrophobic surface: 398.605	Hydrophilic surface: 125.581

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00798066
CHEMBRIDGE-ZINC04840932