MMsINC Database Search


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MMsINC code: MMs02340260

Type: Ionized
Formula: C₁₂H₁₃INO₄-

SMILES:

Ic1cc(cc(C)c1O)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C12H14INO4/c1-6-3-8(4-9(13)11(6)16)5-10(12(17)18)14-7(2)15/h3-4,10,16H,5H2,1-2H3,(H,14,15)(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6106 kcal/mol

Physical Properties
Molecular Weight: 362.143 g/mol	logS: -2.64617	SlogP: 0.10229	Reactive groups: 0

Topological Properties
Globularity: 0.221387	Sterimol/B1: 2.2838	Sterimol/B2: 3.34742	Sterimol/B3: 6.02566
Sterimol/B4: 6.55518	Sterimol/L: 12.007

Surface and Volume Properties
Accessible surface: 486.901	Positive charged surface: 228.343	Negative charged surface: 258.558	Volume: 255
Hydrophobic surface: 337.051	Hydrophilic surface: 149.85

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02340259
NCID-ZINC01713869