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MMsINC code: MMs03859216

Type: Ionized
Formula: C₇H₁₀O₅-2

SMILES:

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

InChI:

InChI=1/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6648 kcal/mol

Physical Properties
Molecular Weight: 174.152 g/mol	logS: -1.01471	SlogP: -2.7366	Reactive groups: 0

Topological Properties
Globularity: 0.184466	Sterimol/B1: 3.19473	Sterimol/B2: 3.40256	Sterimol/B3: 3.83683
Sterimol/B4: 5.29013	Sterimol/L: 9.89562

Surface and Volume Properties
Accessible surface: 347.55	Positive charged surface: 176.372	Negative charged surface: 171.178	Volume: 152
Hydrophobic surface: 135.766	Hydrophilic surface: 211.784

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

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:

MMs03859215
PUBCHEM-ZINC06779258