MMsINC Database Search


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MMsINC code: MMs02445798

Type: Neutral
Formula: C₁₄H₁₆INO₅

SMILES:

IC1C(O)C(N(OC1C(OC)=O)C(=O)c1ccccc1)C

InChI:

InChI=1/C14H16INO5/c1-8-11(17)10(15)12(14(19)20-2)21-16(8)13(18)9-6-4-3-5-7-9/h3-8,10-12,17H,1-2H3/t8-,10+,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.825 kcal/mol

Physical Properties
Molecular Weight: 405.188 g/mol	logS: -4.16953	SlogP: 1.5885	Reactive groups: 1

Topological Properties
Globularity: 0.126905	Sterimol/B1: 2.24728	Sterimol/B2: 2.63006	Sterimol/B3: 5.53783
Sterimol/B4: 8.56782	Sterimol/L: 12.9415

Surface and Volume Properties
Accessible surface: 508.383	Positive charged surface: 293.702	Negative charged surface: 214.681	Volume: 285.75
Hydrophobic surface: 389.404	Hydrophilic surface: 118.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.