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NCID-ZINC01632798

MMsINC code: MMs02277235

Type: Ionized
Formula: C₉H₈IO₂-

SMILES:

Ic1c(cccc1C(=O)[O-])CC

InChI:

InChI=1/C9H9IO2/c1-2-6-4-3-5-7(8(6)10)9(11)12/h3-5H,2H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0815 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 275.065 g/mol	logS: -3.28194	SlogP: 1.21707	Reactive groups: 0

Topological Properties
Globularity: 0.100314	Sterimol/B1: 2.39633	Sterimol/B2: 3.56064	Sterimol/B3: 4.75225
Sterimol/B4: 4.96072	Sterimol/L: 10.8551

Surface and Volume Properties
Accessible surface: 373.749	Positive charged surface: 147.71	Negative charged surface: 226.04	Volume: 181.75
Hydrophobic surface: 273.76	Hydrophilic surface: 99.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

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Parent related molecule:

MMs02277234
NCID-ZINC01632798