MMsINC Database Search


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MMsINC code: MMs02851607

Type: Ionized
Formula: C₁₁H₁₁INO₄-

SMILES:

Ic1cc(ccc1O)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C11H12INO4/c1-6(14)13-9(11(16)17)5-7-2-3-10(15)8(12)4-7/h2-4,9,15H,5H2,1H3,(H,13,14)(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2165 kcal/mol

Physical Properties
Molecular Weight: 348.116 g/mol	logS: -2.4857	SlogP: -0.20613	Reactive groups: 0

Topological Properties
Globularity: 0.192259	Sterimol/B1: 2.22806	Sterimol/B2: 4.14423	Sterimol/B3: 4.22364
Sterimol/B4: 7.74687	Sterimol/L: 11.9657

Surface and Volume Properties
Accessible surface: 462.228	Positive charged surface: 200.133	Negative charged surface: 262.095	Volume: 235.375
Hydrophobic surface: 304.164	Hydrophilic surface: 158.064

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:

MMs02851606
PUBCHEM-ZINC02015202