MMsINC Database Search


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MMsINC code: MMs02494854

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)=39.8454 kcal/mol

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

Topological Properties
Globularity: 0.123535	Sterimol/B1: 2.82552	Sterimol/B2: 3.79281	Sterimol/B3: 3.90187
Sterimol/B4: 5.43065	Sterimol/L: 12.6451

Surface and Volume Properties
Accessible surface: 436.168	Positive charged surface: 226.601	Negative charged surface: 209.567	Volume: 221.875
Hydrophobic surface: 254.907	Hydrophilic surface: 181.261

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

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Ions/Tautomers related molecules: no related molecules available.