MMsINC Database Search


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MMsINC code: MMs00015501

Type: Ionized
Formula: C₆H₈O₈-2

SMILES:

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

InChI:

InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6069 kcal/mol

Physical Properties
Molecular Weight: 208.122 g/mol	logS: 0.70704	SlogP: -6.0702	Reactive groups: 0

Topological Properties
Globularity: 0.134562	Sterimol/B1: 3.15702	Sterimol/B2: 3.20984	Sterimol/B3: 3.73094
Sterimol/B4: 3.83192	Sterimol/L: 11.616

Surface and Volume Properties
Accessible surface: 342.343	Positive charged surface: 153.771	Negative charged surface: 188.572	Volume: 150.875
Hydrophobic surface: 61.1246	Hydrophilic surface: 281.2184

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

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:

MMs00015500
ACROSORGANICS-ZINC03860636