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MMsINC code: MMs00744268

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

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

InChI:

InChI=1/C12H14O4/c1-2-16-12(15)10(8-11(13)14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1063 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -1.90761	SlogP: 1.808	Reactive groups: 0

Topological Properties
Globularity: 0.129186	Sterimol/B1: 3.41109	Sterimol/B2: 3.56853	Sterimol/B3: 3.8694
Sterimol/B4: 6.01068	Sterimol/L: 13.2138

Surface and Volume Properties
Accessible surface: 445.043	Positive charged surface: 287.27	Negative charged surface: 157.773	Volume: 214.375
Hydrophobic surface: 309.476	Hydrophilic surface: 135.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00744269
CHEMBRIDGE-ZINC02975104