MMsINC Database Search


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MMsINC code: MMs03127862

Type: Ionized
Formula: C₇H₁₁O₅-

SMILES:

O1C(OCC1C(O)C(=O)[O-])(C)C

InChI:

InChI=1/C7H12O5/c1-7(2)11-3-4(12-7)5(8)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)/p-1/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2768 kcal/mol

Physical Properties
Molecular Weight: 175.16 g/mol	logS: -0.78879	SlogP: -1.7513	Reactive groups: 0

Topological Properties
Globularity: 0.270894	Sterimol/B1: 2.40302	Sterimol/B2: 2.83944	Sterimol/B3: 4.84192
Sterimol/B4: 4.97689	Sterimol/L: 9.78278

Surface and Volume Properties
Accessible surface: 347.043	Positive charged surface: 214.191	Negative charged surface: 132.852	Volume: 154
Hydrophobic surface: 178.617	Hydrophilic surface: 168.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs03127861
PUBCHEM-ZINC04521621