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APOLLO-ZINC01663872

MMsINC code: MMs00049697

Type: Neutral
Formula: C₉H₉IO₂

SMILES:

Ic1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C9H9IO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3357 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 276.073 g/mol	logS: -2.28919	SlogP: 2.30837	Reactive groups: 0

Topological Properties
Globularity: 0.0738772	Sterimol/B1: 2.42045	Sterimol/B2: 2.61391	Sterimol/B3: 3.38168
Sterimol/B4: 4.81615	Sterimol/L: 14.0066

Surface and Volume Properties
Accessible surface: 396.738	Positive charged surface: 176.317	Negative charged surface: 220.421	Volume: 185.25
Hydrophobic surface: 296.471	Hydrophilic surface: 100.267

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

MMs00049698
APOLLO-ZINC01663872