MMsINC Database Search


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

NCID-ZINC01579086

MMsINC code: MMs02236948

Type: Neutral
Formula: C₈H₈INO₂

SMILES:

Ic1cc(ccc1NC)C(O)=O

InChI:

InChI=1/C8H8INO2/c1-10-7-3-2-5(8(11)12)4-6(7)9/h2-4,10H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8896 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 277.061 g/mol	logS: -2.14226	SlogP: 2.0311	Reactive groups: 0

Topological Properties
Globularity: 0.0112555	Sterimol/B1: 2.37448	Sterimol/B2: 2.37591	Sterimol/B3: 3.30296
Sterimol/B4: 6.19931	Sterimol/L: 12.1265

Surface and Volume Properties
Accessible surface: 381.537	Positive charged surface: 198.383	Negative charged surface: 183.154	Volume: 177.25
Hydrophobic surface: 273.242	Hydrophilic surface: 108.295

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules

MMs02236949
NCID-ZINC01579086