MMsINC Database Search


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MMsINC code: MMs01726905

Type: Neutral
Formula: C₁₅H₁₂I₃NO₄

SMILES:

Ic1cc(cc(I)c1Oc1cc(I)c(O)cc1)CC(N)C(O)=O

InChI:

InChI=1/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.079 kcal/mol

Physical Properties
Molecular Weight: 650.976 g/mol	logS: -5.50243	SlogP: 3.95267	Reactive groups: 0

Topological Properties
Globularity: 0.0740777	Sterimol/B1: 3.95954	Sterimol/B2: 4.70943	Sterimol/B3: 5.22978
Sterimol/B4: 6.25362	Sterimol/L: 16.3182

Surface and Volume Properties
Accessible surface: 624.976	Positive charged surface: 234.05	Negative charged surface: 390.926	Volume: 348.25
Hydrophobic surface: 440.608	Hydrophilic surface: 184.368

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.