MMsINC Database Search


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MMsINC code: MMs03808168

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1536 kcal/mol

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

Topological Properties
Globularity: 0.182496	Sterimol/B1: 3.11181	Sterimol/B2: 4.39461	Sterimol/B3: 4.91549
Sterimol/B4: 5.59698	Sterimol/L: 12.2409

Surface and Volume Properties
Accessible surface: 461.757	Positive charged surface: 297.296	Negative charged surface: 164.461	Volume: 249.125
Hydrophobic surface: 331.138	Hydrophilic surface: 130.619

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

MMs03808169
PUBCHEM-ZINC06582330