MMsINC Database Search


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

MMsINC code: MMs00278201

Type: Neutral
Formula: C₁₅H₁₂INO₃

SMILES:

Ic1ccccc1C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0684 kcal/mol

Physical Properties
Molecular Weight: 381.169 g/mol	logS: -4.72812	SlogP: 3.3301	Reactive groups: 0

Topological Properties
Globularity: 0.0134694	Sterimol/B1: 2.32876	Sterimol/B2: 3.56441	Sterimol/B3: 4.64844
Sterimol/B4: 4.99636	Sterimol/L: 17.1797

Surface and Volume Properties
Accessible surface: 526.562	Positive charged surface: 275.738	Negative charged surface: 250.824	Volume: 275.5
Hydrophobic surface: 461.69	Hydrophilic surface: 64.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.