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MMsINC code: MMs02313469

Type: Ionized
Formula: C₁₂H₁₅O₄-

SMILES:

O(C)c1cc(ccc1O)CCCCC(=O)[O-]

InChI:

InChI=1/C12H16O4/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h6-8,13H,2-5H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1574 kcal/mol

Physical Properties
Molecular Weight: 223.248 g/mol	logS: -2.27699	SlogP: 0.86347	Reactive groups: 0

Topological Properties
Globularity: 0.0600762	Sterimol/B1: 2.288	Sterimol/B2: 3.12031	Sterimol/B3: 3.27471
Sterimol/B4: 7.25934	Sterimol/L: 14.3405

Surface and Volume Properties
Accessible surface: 460.153	Positive charged surface: 305.058	Negative charged surface: 155.095	Volume: 217.5
Hydrophobic surface: 314.291	Hydrophilic surface: 145.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02313468
NCID-ZINC01678797