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MMsINC code: MMs03262784

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

O(CC(O)=O)c1cc(O)c(cc1)C(=O)CCCCC

InChI:

InChI=1/C14H18O5/c1-2-3-4-5-12(15)11-7-6-10(8-13(11)16)19-9-14(17)18/h6-8,16H,2-5,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5061 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -3.12885	SlogP: 2.6186	Reactive groups: 0

Topological Properties
Globularity: 0.013689	Sterimol/B1: 2.39889	Sterimol/B2: 2.48181	Sterimol/B3: 2.64609
Sterimol/B4: 6.48377	Sterimol/L: 18.6418

Surface and Volume Properties
Accessible surface: 529.36	Positive charged surface: 355.294	Negative charged surface: 174.067	Volume: 254.75
Hydrophobic surface: 326.748	Hydrophilic surface: 202.612

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03262785
PUBCHEM-ZINC05417890