MMsINC Database Search


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MMsINC code: MMs02316188

Type: Ionized
Formula: C₅H₇O₆-

SMILES:

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

InChI:

InChI=1/C5H8O6/c1-11-5(10)3(7)2(6)4(8)9/h2-3,6-7H,1H3,(H,8,9)/p-1/t2-,3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3567 kcal/mol

Physical Properties
Molecular Weight: 163.105 g/mol	logS: 0.15008	SlogP: -3.3689	Reactive groups: 0

Topological Properties
Globularity: 0.135821	Sterimol/B1: 2.82222	Sterimol/B2: 3.31708	Sterimol/B3: 3.37397
Sterimol/B4: 3.92235	Sterimol/L: 10.3851

Surface and Volume Properties
Accessible surface: 319.626	Positive charged surface: 182.868	Negative charged surface: 136.759	Volume: 128.375
Hydrophobic surface: 120.527	Hydrophilic surface: 199.099

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02316187
NCID-ZINC01682447