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MMsINC code: MMs02340779

Type: Ionized
Formula: C₁₀H₁₄O₄-2

SMILES:

O=C([O-])CCC(=C(C)C)CCC(=O)[O-]

InChI:

InChI=1/C10H16O4/c1-7(2)8(3-5-9(11)12)4-6-10(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6349 kcal/mol

Physical Properties
Molecular Weight: 198.218 g/mol	logS: -1.42432	SlogP: -0.617	Reactive groups: 0

Topological Properties
Globularity: 0.182693	Sterimol/B1: 2.31619	Sterimol/B2: 2.93972	Sterimol/B3: 3.21236
Sterimol/B4: 6.38179	Sterimol/L: 11.2202

Surface and Volume Properties
Accessible surface: 408.085	Positive charged surface: 214.128	Negative charged surface: 193.958	Volume: 195.5
Hydrophobic surface: 211.381	Hydrophilic surface: 196.704

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:

MMs02340778
NCID-ZINC01714668