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MMsINC code: MMs01075154

Type: Neutral
Formula: C₁₂H₁₃IO₄

SMILES:

Ic1cc(cc(OCC)c1OC)\C=C\C(O)=O

InChI:

InChI=1/C12H13IO4/c1-3-17-10-7-8(4-5-11(14)15)6-9(13)12(10)16-2/h4-7H,3H2,1-2H3,(H,14,15)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5163 kcal/mol

Physical Properties
Molecular Weight: 348.136 g/mol	logS: -3.27959	SlogP: 2.7963	Reactive groups: 0

Topological Properties
Globularity: 0.0269694	Sterimol/B1: 2.56477	Sterimol/B2: 2.75567	Sterimol/B3: 3.0614
Sterimol/B4: 9.06197	Sterimol/L: 13.9608

Surface and Volume Properties
Accessible surface: 496.493	Positive charged surface: 270.192	Negative charged surface: 226.301	Volume: 247.625
Hydrophobic surface: 359.499	Hydrophilic surface: 136.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01075155
CHEMSTAR-ZINC00444906