MMsINC Database Search


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MMsINC code: MMs03403634

Type: Neutral
Formula: C₁₁H₁₁IN₂O₅

SMILES:

IC1=CN(C2OC(C#C)(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C11H11IN2O5/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18/h1,4,7-8,15-16H,3,5H2,(H,13,17,18)/t7-,8+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2089 kcal/mol

Physical Properties
Molecular Weight: 378.122 g/mol	logS: -3.06843	SlogP: -0.604892	Reactive groups: 0

Topological Properties
Globularity: 0.182649	Sterimol/B1: 2.40417	Sterimol/B2: 2.43675	Sterimol/B3: 5.33627
Sterimol/B4: 5.78234	Sterimol/L: 12.9668

Surface and Volume Properties
Accessible surface: 493.521	Positive charged surface: 239.858	Negative charged surface: 253.663	Volume: 248.625
Hydrophobic surface: 290.847	Hydrophilic surface: 202.674

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

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.