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MMsINC code: MMs03808164

Type: Neutral
Formula: C₁₃H₁₆IO₂+

SMILES:

[I+](C1CCCCC1C(O)=O)c1ccccc1

InChI:

InChI=1/C13H17IO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9,14H2/p+1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9346 kcal/mol

Physical Properties
Molecular Weight: 331.173 g/mol	logS: -3.26771	SlogP: 0.0085	Reactive groups: 1

Topological Properties
Globularity: 0.168213	Sterimol/B1: 3.41724	Sterimol/B2: 3.46745	Sterimol/B3: 3.67223
Sterimol/B4: 4.94864	Sterimol/L: 12.6823

Surface and Volume Properties
Accessible surface: 453.319	Positive charged surface: 298.556	Negative charged surface: 154.763	Volume: 246.875
Hydrophobic surface: 331.316	Hydrophilic surface: 122.003

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs03808165
PUBCHEM-ZINC06582328