MMsINC Database Search


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MMsINC code: MMs03536899

Type: Neutral
Formula: C₁₁H₁₃IN₂O₅

SMILES:

I\C=C\C1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C11H13IN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1964 kcal/mol

Physical Properties
Molecular Weight: 380.138 g/mol	logS: -2.36639	SlogP: -0.0521	Reactive groups: 0

Topological Properties
Globularity: 0.114674	Sterimol/B1: 3.26659	Sterimol/B2: 3.31123	Sterimol/B3: 3.84698
Sterimol/B4: 4.22326	Sterimol/L: 15.8153

Surface and Volume Properties
Accessible surface: 500.185	Positive charged surface: 265.918	Negative charged surface: 234.267	Volume: 254
Hydrophobic surface: 299.868	Hydrophilic surface: 200.317

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.