MMsINC Database Search


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

MMsINC code: MMs02860809

Type: Neutral
Formula: C₁₂H₁₃IN₂O₅

SMILES:

ICC(=O)NC(C(=O)Nc1cccc(O)c1C(O)=O)C

InChI:

InChI=1/C12H13IN2O5/c1-6(14-9(17)5-13)11(18)15-7-3-2-4-8(16)10(7)12(19)20/h2-4,6,16H,5H2,1H3,(H,14,17)(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)=81.0763 kcal/mol

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

Topological Properties
Globularity: 0.0362856	Sterimol/B1: 2.53247	Sterimol/B2: 3.0506	Sterimol/B3: 3.70284
Sterimol/B4: 6.77578	Sterimol/L: 16.6695

Surface and Volume Properties
Accessible surface: 527.264	Positive charged surface: 262.06	Negative charged surface: 265.204	Volume: 267.625
Hydrophobic surface: 315.862	Hydrophilic surface: 211.402

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

MMs02860810
PUBCHEM-ZINC02034972