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MMsINC code: MMs02322224

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(CC(O)=O)c1ccccc1C\C=C\C

InChI:

InChI=1/C12H14O3/c1-2-3-6-10-7-4-5-8-11(10)15-9-12(13)14/h2-5,7-8H,6,9H2,1H3,(H,13,14)/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0645 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.91966	SlogP: 2.26857	Reactive groups: 0

Topological Properties
Globularity: 0.101683	Sterimol/B1: 2.46158	Sterimol/B2: 3.18161	Sterimol/B3: 4.25182
Sterimol/B4: 7.51125	Sterimol/L: 12.5645

Surface and Volume Properties
Accessible surface: 443.233	Positive charged surface: 282.414	Negative charged surface: 160.819	Volume: 210.5
Hydrophobic surface: 320.657	Hydrophilic surface: 122.576

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

MMs02322225
NCID-ZINC01689813