MMsINC Database Search


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MMsINC code: MMs03129621

Type: Ionized
Formula: C₇H₁₁O₇-

SMILES:

O1C(CC(=O)[O-])C(O)C(O)C(O)C1O

InChI:

InChI=1/C7H12O7/c8-3(9)1-2-4(10)5(11)6(12)7(13)14-2/h2,4-7,10-13H,1H2,(H,8,9)/p-1/t2-,4+,5+,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4758 kcal/mol

Physical Properties
Molecular Weight: 207.158 g/mol	logS: 0.9092	SlogP: -4.0737	Reactive groups: 0

Topological Properties
Globularity: 0.230224	Sterimol/B1: 2.62522	Sterimol/B2: 3.2187	Sterimol/B3: 3.76404
Sterimol/B4: 5.08538	Sterimol/L: 10.3163

Surface and Volume Properties
Accessible surface: 353.583	Positive charged surface: 208.253	Negative charged surface: 145.33	Volume: 164
Hydrophobic surface: 108.742	Hydrophilic surface: 244.841

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 5

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:

MMs03129620
PUBCHEM-ZINC04530777