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NCID-ZINC01632798

MMsINC code: MMs02277234

Type: Neutral
Formula: C₉H₉IO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5043 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 276.073 g/mol	logS: -3.02149	SlogP: 2.55177	Reactive groups: 0

Topological Properties
Globularity: 0.0669529	Sterimol/B1: 2.15877	Sterimol/B2: 3.59918	Sterimol/B3: 4.33165
Sterimol/B4: 5.35568	Sterimol/L: 11.2716

Surface and Volume Properties
Accessible surface: 371.251	Positive charged surface: 187.114	Negative charged surface: 184.137	Volume: 179.125
Hydrophobic surface: 266.381	Hydrophilic surface: 104.87

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02277235
NCID-ZINC01632798