MMsINC Database Search


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MMsINC code: MMs02316200

Type: Ionized
Formula: C₆H₉O₆-

SMILES:

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

InChI:

InChI=1/C6H10O6/c1-11-4(5(8)9)3(7)6(10)12-2/h3-4,7H,1-2H3,(H,8,9)/p-1/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7963 kcal/mol

Physical Properties
Molecular Weight: 177.132 g/mol	logS: -0.1951	SlogP: -2.7148	Reactive groups: 0

Topological Properties
Globularity: 0.206008	Sterimol/B1: 2.13849	Sterimol/B2: 3.46327	Sterimol/B3: 3.89379
Sterimol/B4: 5.20757	Sterimol/L: 10.2599

Surface and Volume Properties
Accessible surface: 354.969	Positive charged surface: 233.969	Negative charged surface: 120.999	Volume: 148.25
Hydrophobic surface: 194.469	Hydrophilic surface: 160.5

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:

MMs02316199
NCID-ZINC01682454