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MMsINC code: MMs02866102

Type: Neutral
Formula: C₁₃H₁₅IO₃

SMILES:

Ic1cc(ccc1OCCCC)\C=C\C(O)=O

InChI:

InChI=1/C13H15IO3/c1-2-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16/h4-7,9H,2-3,8H2,1H3,(H,15,16)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9174 kcal/mol

Physical Properties
Molecular Weight: 346.164 g/mol	logS: -3.9462	SlogP: 3.5679	Reactive groups: 0

Topological Properties
Globularity: 0.0103971	Sterimol/B1: 2.3763	Sterimol/B2: 2.37775	Sterimol/B3: 3.84305
Sterimol/B4: 5.80688	Sterimol/L: 17.964

Surface and Volume Properties
Accessible surface: 520.278	Positive charged surface: 269.947	Negative charged surface: 250.331	Volume: 254.875
Hydrophobic surface: 393.345	Hydrophilic surface: 126.933

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02866103
PUBCHEM-ZINC02049208