MMsINC Database Search


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MMsINC code: MMs00484376

Type: Ionized
Formula: C₁₄H₁₇INO₄-

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)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2283 kcal/mol

Physical Properties
Molecular Weight: 390.197 g/mol	logS: -3.89874	SlogP: 1.47687	Reactive groups: 0

Topological Properties
Globularity: 0.181848	Sterimol/B1: 3.49201	Sterimol/B2: 3.92994	Sterimol/B3: 6.02338
Sterimol/B4: 7.36095	Sterimol/L: 11.4825

Surface and Volume Properties
Accessible surface: 528.462	Positive charged surface: 266.908	Negative charged surface: 261.555	Volume: 292.5
Hydrophobic surface: 368.721	Hydrophilic surface: 159.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00484375
BACHEM-ZINC02568077