MMsINC Database Search


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MMsINC code: MMs02813771

Type: Ionized
Formula: C₅H₄O₆-2

SMILES:

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

InChI:

InChI=1/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1121 kcal/mol

Physical Properties
Molecular Weight: 160.081 g/mol	logS: -0.11385	SlogP: -4.1937	Reactive groups: 0

Topological Properties
Globularity: 0.146255	Sterimol/B1: 2.74531	Sterimol/B2: 2.86208	Sterimol/B3: 3.12675
Sterimol/B4: 3.61389	Sterimol/L: 10.5619

Surface and Volume Properties
Accessible surface: 302.523	Positive charged surface: 114.336	Negative charged surface: 188.187	Volume: 118.375
Hydrophobic surface: 47.7973	Hydrophilic surface: 254.7257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs02813770
PUBCHEM-ZINC01532864