MMsINC Database Search


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

MMsINC code: MMs00360528

Type: Neutral
Formula: C₁₄H₁₆INO₄

SMILES:

Ic1ccc(NC(=O)C(CC(O)=O)C2OCCC2)cc1

InChI:

InChI=1/C14H16INO4/c15-9-3-5-10(6-4-9)16-14(19)11(8-13(17)18)12-2-1-7-20-12/h3-6,11-12H,1-2,7-8H2,(H,16,19)(H,17,18)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1308 kcal/mol

Physical Properties
Molecular Weight: 389.189 g/mol	logS: -2.90775	SlogP: 2.4996	Reactive groups: 0

Topological Properties
Globularity: 0.112838	Sterimol/B1: 2.50576	Sterimol/B2: 4.40311	Sterimol/B3: 4.43817
Sterimol/B4: 5.75925	Sterimol/L: 14.7029

Surface and Volume Properties
Accessible surface: 539.428	Positive charged surface: 299.51	Negative charged surface: 239.918	Volume: 281
Hydrophobic surface: 425.219	Hydrophilic surface: 114.209

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00360529
ASINEX-ZINC04696793