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MMsINC code: MMs03400904

Type: Neutral
Formula: C₁₆H₂₂O₅

SMILES:

O(C(=O)c1ccccc1C(O)=O)CC(C(O)C)CCCC

InChI:

InChI=1/C16H22O5/c1-3-4-7-12(11(2)17)10-21-16(20)14-9-6-5-8-13(14)15(18)19/h5-6,8-9,11-12,17H,3-4,7,10H2,1-2H3,(H,18,19)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7981 kcal/mol

Physical Properties
Molecular Weight: 294.347 g/mol	logS: -3.80988	SlogP: 2.7288	Reactive groups: 0

Topological Properties
Globularity: 0.0560415	Sterimol/B1: 2.45304	Sterimol/B2: 4.42671	Sterimol/B3: 4.83816
Sterimol/B4: 5.07339	Sterimol/L: 17.0658

Surface and Volume Properties
Accessible surface: 550.739	Positive charged surface: 364.772	Negative charged surface: 185.967	Volume: 289.625
Hydrophobic surface: 368.293	Hydrophilic surface: 182.446

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03400905
PUBCHEM-ZINC05821888