MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02329969

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8753 kcal/mol

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

Topological Properties
Globularity: 0.228571	Sterimol/B1: 2.5316	Sterimol/B2: 3.0876	Sterimol/B3: 4.58244
Sterimol/B4: 6.13086	Sterimol/L: 12.1848

Surface and Volume Properties
Accessible surface: 425.532	Positive charged surface: 206.148	Negative charged surface: 219.385	Volume: 204.875
Hydrophobic surface: 282.042	Hydrophilic surface: 143.49

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:

MMs02329968
NCID-ZINC01700124