MMsINC Database Search


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

MMsINC code: MMs02860813

Type: Neutral
Formula: C₁₂H₁₃IN₂O₅

SMILES:

ICC(=O)NC(C(=O)Nc1cccc(C(O)=O)c1O)C

InChI:

InChI=1/C12H13IN2O5/c1-6(14-9(16)5-13)11(18)15-8-4-2-3-7(10(8)17)12(19)20/h2-4,6,17H,5H2,1H3,(H,14,16)(H,15,18)(H,19,20)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2113 kcal/mol

Physical Properties
Molecular Weight: 392.149 g/mol	logS: -3.50247	SlogP: 0.9686	Reactive groups: 1

Topological Properties
Globularity: 0.0482075	Sterimol/B1: 2.25598	Sterimol/B2: 2.56366	Sterimol/B3: 5.2794
Sterimol/B4: 5.8587	Sterimol/L: 18.125

Surface and Volume Properties
Accessible surface: 536.389	Positive charged surface: 280.131	Negative charged surface: 256.259	Volume: 266.25
Hydrophobic surface: 320.93	Hydrophilic surface: 215.459

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02860814
PUBCHEM-ZINC02034974