MMsINC Database Search


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MMsINC code: MMs00484375

Type: Neutral
Formula: C₁₄H₁₈INO₄

SMILES:

Ic1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C14H18INO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.257 kcal/mol

Physical Properties
Molecular Weight: 391.205 g/mol	logS: -3.63829	SlogP: 2.81157	Reactive groups: 0

Topological Properties
Globularity: 0.132162	Sterimol/B1: 2.2383	Sterimol/B2: 4.85458	Sterimol/B3: 5.54246
Sterimol/B4: 7.70532	Sterimol/L: 13.0359

Surface and Volume Properties
Accessible surface: 560.879	Positive charged surface: 286.573	Negative charged surface: 274.306	Volume: 292.25
Hydrophobic surface: 392.632	Hydrophilic surface: 168.247

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00484376
BACHEM-ZINC02568077