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MMsINC code: MMs03917052

Type: Neutral
Formula: C₁₂H₁₃IO₂

SMILES:

Ic1ccc(cc1)\C=C(\CCC)/C(O)=O

InChI:

InChI=1/C12H13IO2/c1-2-3-10(12(14)15)8-9-4-6-11(13)7-5-9/h4-8H,2-3H2,1H3,(H,14,15)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.834 kcal/mol

Physical Properties
Molecular Weight: 316.138 g/mol	logS: -3.89901	SlogP: 3.5593	Reactive groups: 0

Topological Properties
Globularity: 0.0625333	Sterimol/B1: 2.18925	Sterimol/B2: 2.85496	Sterimol/B3: 2.93263
Sterimol/B4: 7.46348	Sterimol/L: 13.3856

Surface and Volume Properties
Accessible surface: 447.59	Positive charged surface: 205.436	Negative charged surface: 242.154	Volume: 227.25
Hydrophobic surface: 333.169	Hydrophilic surface: 114.421

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

MMs03917053
SIAL-ZINC04529008