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MMsINC code: MMs02365193

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(=O)C(C(O)c1ccc(cc1)C)C)C

InChI:

InChI=1/C12H16O3/c1-8-4-6-10(7-5-8)11(13)9(2)12(14)15-3/h4-7,9,11,13H,1-3H3/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6838 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.12168	SlogP: 1.93302	Reactive groups: 0

Topological Properties
Globularity: 0.0711576	Sterimol/B1: 2.61805	Sterimol/B2: 3.49038	Sterimol/B3: 3.70475
Sterimol/B4: 3.76683	Sterimol/L: 14.4779

Surface and Volume Properties
Accessible surface: 434.558	Positive charged surface: 292.056	Negative charged surface: 142.502	Volume: 213.25
Hydrophobic surface: 351.617	Hydrophilic surface: 82.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.