MMsINC Database Search


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

MMsINC code: MMs02494856

Type: Neutral
Formula: C₉H₁₁IN₂O₅

SMILES:

ICC1OC(N2C=CC(=O)NC2=O)C(O)C1O

InChI:

InChI=1/C9H11IN2O5/c10-3-4-6(14)7(15)8(17-4)12-2-1-5(13)11-9(12)16/h1-2,4,6-8,14-15H,3H2,(H,11,13,16)/t4-,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3275 kcal/mol

Physical Properties
Molecular Weight: 354.1 g/mol	logS: -1.88246	SlogP: -1.0664	Reactive groups: 1

Topological Properties
Globularity: 0.100688	Sterimol/B1: 3.13901	Sterimol/B2: 3.71967	Sterimol/B3: 3.98694
Sterimol/B4: 6.29771	Sterimol/L: 12.6077

Surface and Volume Properties
Accessible surface: 440.196	Positive charged surface: 222.708	Negative charged surface: 217.487	Volume: 222
Hydrophobic surface: 248.503	Hydrophilic surface: 191.693

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.