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MMsINC code: MMs02830881

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(C(=O)CCC(O)=O)CCc1ccccc1

InChI:

InChI=1/C12H14O4/c13-11(14)6-7-12(15)16-9-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4351 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -1.58776	SlogP: 1.63707	Reactive groups: 1

Topological Properties
Globularity: 0.0455315	Sterimol/B1: 2.35336	Sterimol/B2: 3.61742	Sterimol/B3: 3.61883
Sterimol/B4: 3.95895	Sterimol/L: 16.8209

Surface and Volume Properties
Accessible surface: 468.302	Positive charged surface: 284.568	Negative charged surface: 183.734	Volume: 215.25
Hydrophobic surface: 329.104	Hydrophilic surface: 139.198

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

MMs02830882
PUBCHEM-ZINC01926699