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MMsINC code: MMs02857488

Type: Neutral
Formula: C₁₃H₁₄O₆

SMILES:

O(C(=O)c1cc(ccc1C(O)=O)C(O)=O)CCCC

InChI:

InChI=1/C13H14O6/c1-2-3-6-19-13(18)10-7-8(11(14)15)4-5-9(10)12(16)17/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6225 kcal/mol

Physical Properties
Molecular Weight: 266.249 g/mol	logS: -2.74961	SlogP: 2.0399	Reactive groups: 0

Topological Properties
Globularity: 0.0346053	Sterimol/B1: 2.54709	Sterimol/B2: 3.95147	Sterimol/B3: 4.39635
Sterimol/B4: 6.86832	Sterimol/L: 15.0262

Surface and Volume Properties
Accessible surface: 509.218	Positive charged surface: 327.799	Negative charged surface: 181.419	Volume: 239.25
Hydrophobic surface: 277.847	Hydrophilic surface: 231.371

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02857489
PUBCHEM-ZINC02024019