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MMsINC code: MMs01079738

Type: Ionized
Formula: C₇H₈O₆-2

SMILES:

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

InChI:

InChI=1/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-2/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.296 kcal/mol

Physical Properties
Molecular Weight: 188.135 g/mol	logS: 0.17895	SlogP: -2.6427	Reactive groups: 0

Topological Properties
Globularity: 0.115739	Sterimol/B1: 2.91199	Sterimol/B2: 3.19991	Sterimol/B3: 3.58359
Sterimol/B4: 4.50906	Sterimol/L: 11.9814

Surface and Volume Properties
Accessible surface: 352.878	Positive charged surface: 160.082	Negative charged surface: 192.796	Volume: 151.875
Hydrophobic surface: 98.6674	Hydrophilic surface: 254.2106

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01079737
CHEMSTAR-ZINC02044203