MMsINC Database Search


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MMsINC code: MMs02316198

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)=38.2632 kcal/mol

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

Topological Properties
Globularity: 0.101479	Sterimol/B1: 2.33246	Sterimol/B2: 2.83575	Sterimol/B3: 3.18293
Sterimol/B4: 6.51388	Sterimol/L: 10.627

Surface and Volume Properties
Accessible surface: 345.547	Positive charged surface: 229.907	Negative charged surface: 115.64	Volume: 147.125
Hydrophobic surface: 190.671	Hydrophilic surface: 154.876

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:

MMs02316197
NCID-ZINC01682453