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MMsINC code: MMs03419629

Type: Ionized
Formula: C₈H₁₀O₇-2

SMILES:

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

InChI:

InChI=1/C8H12O7/c1-2-15-6(11)4-8(14,7(12)13)3-5(9)10/h14H,2-4H2,1H3,(H,9,10)(H,12,13)/p-2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2788 kcal/mol

Physical Properties
Molecular Weight: 218.161 g/mol	logS: -0.3998	SlogP: -3.4394	Reactive groups: 1

Topological Properties
Globularity: 0.0918019	Sterimol/B1: 2.54475	Sterimol/B2: 3.50903	Sterimol/B3: 3.5365
Sterimol/B4: 4.19872	Sterimol/L: 13.4349

Surface and Volume Properties
Accessible surface: 399.646	Positive charged surface: 206.113	Negative charged surface: 193.533	Volume: 178
Hydrophobic surface: 169.687	Hydrophilic surface: 229.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs03419628
PUBCHEM-ZINC05855952