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MMsINC code: MMs01885238

Type: Ionized
Formula: C₁₄H₁₆O₄-2

SMILES:

O=C([O-])CCc1cc(C)c(cc1C)CCC(=O)[O-]

InChI:

InChI=1/C14H18O4/c1-9-7-12(4-6-14(17)18)10(2)8-11(9)3-5-13(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2477 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -2.6792	SlogP: -0.33162	Reactive groups: 0

Topological Properties
Globularity: 0.100109	Sterimol/B1: 2.35673	Sterimol/B2: 2.44822	Sterimol/B3: 4.42045
Sterimol/B4: 7.26526	Sterimol/L: 14.8195

Surface and Volume Properties
Accessible surface: 479.727	Positive charged surface: 249.728	Negative charged surface: 229.999	Volume: 243.875
Hydrophobic surface: 286.56	Hydrophilic surface: 193.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs01885237
IBS-ZINC04338255