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MMsINC code: MMs00580806

Type: Ionized
Formula: C₁₀H₁₄O₄-2

SMILES:

O=C([O-])CCC\C=C/CCCC(=O)[O-]

InChI:

InChI=1/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-2H,3-8H2,(H,11,12)(H,13,14)/p-2/b2-1-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5194 kcal/mol

Physical Properties
Molecular Weight: 198.218 g/mol	logS: -1.79396	SlogP: -0.617	Reactive groups: 0

Topological Properties
Globularity: 0.0594852	Sterimol/B1: 3.11624	Sterimol/B2: 3.34179	Sterimol/B3: 3.66934
Sterimol/B4: 4.0926	Sterimol/L: 14.9869

Surface and Volume Properties
Accessible surface: 439.844	Positive charged surface: 257.695	Negative charged surface: 182.15	Volume: 196
Hydrophobic surface: 223.103	Hydrophilic surface: 216.741

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

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Parent related molecule:

MMs00580805
CHEMBLOCK-ZINC05220248