MMsINC Database Search


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MMsINC code: MMs02863823

Type: Ionized
Formula: C₈H₁₃INO₃-

SMILES:

ICC(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C8H14INO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8749 kcal/mol

Physical Properties
Molecular Weight: 298.1 g/mol	logS: -3.38709	SlogP: -0.2978	Reactive groups: 1

Topological Properties
Globularity: 0.228515	Sterimol/B1: 2.18957	Sterimol/B2: 3.18992	Sterimol/B3: 4.92436
Sterimol/B4: 6.02833	Sterimol/L: 12.1843

Surface and Volume Properties
Accessible surface: 423.524	Positive charged surface: 203.764	Negative charged surface: 219.761	Volume: 204.875
Hydrophobic surface: 280.359	Hydrophilic surface: 143.165

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

search links for this molecule:

Parent related molecule:

MMs02863822
PUBCHEM-ZINC02042907