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MMsINC code: MMs02240474

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(CC(O)=O)c1ccccc1\C=C\CC

InChI:

InChI=1/C12H14O3/c1-2-3-6-10-7-4-5-8-11(10)15-9-12(13)14/h3-8H,2,9H2,1H3,(H,13,14)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2418 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -3.05996	SlogP: 2.5732	Reactive groups: 0

Topological Properties
Globularity: 0.0309478	Sterimol/B1: 2.45766	Sterimol/B2: 3.56389	Sterimol/B3: 3.71968
Sterimol/B4: 6.88307	Sterimol/L: 13.1084

Surface and Volume Properties
Accessible surface: 444.01	Positive charged surface: 272.399	Negative charged surface: 171.611	Volume: 210
Hydrophobic surface: 307.4	Hydrophilic surface: 136.61

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

MMs02240475
NCID-ZINC01583651