MMsINC Database Search


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MMsINC code: MMs01726865

Type: Neutral
Formula: C₁₁H₁₂I₃NO₂

SMILES:

Ic1c(CC(CC)C(O)=O)c(I)cc(I)c1N

InChI:

InChI=1/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6957 kcal/mol

Physical Properties
Molecular Weight: 570.934 g/mol	logS: -4.7101	SlogP: 3.73587	Reactive groups: 0

Topological Properties
Globularity: 0.14179	Sterimol/B1: 3.52795	Sterimol/B2: 4.40237	Sterimol/B3: 4.42282
Sterimol/B4: 5.51423	Sterimol/L: 13.7507

Surface and Volume Properties
Accessible surface: 488.85	Positive charged surface: 179.15	Negative charged surface: 309.701	Volume: 282
Hydrophobic surface: 367.5	Hydrophilic surface: 121.35

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.