MMsINC Database Search


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MMsINC code: MMs03104086

Type: Ionized
Formula: C₆H₈O₇-2

SMILES:

O1C(O)(CO)C([O-])C(O)C1C(=O)[O-]

InChI:

InChI=1/C6H9O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-8,12H,1H2,(H,10,11)/q-1/p-1/t2-,3-,4-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3614 kcal/mol

Physical Properties
Molecular Weight: 192.123 g/mol	logS: 0.54437	SlogP: -4.024	Reactive groups: 0

Topological Properties
Globularity: 0.426818	Sterimol/B1: 2.53125	Sterimol/B2: 3.6435	Sterimol/B3: 3.83514
Sterimol/B4: 4.9207	Sterimol/L: 8.67498

Surface and Volume Properties
Accessible surface: 314.724	Positive charged surface: 154.281	Negative charged surface: 160.443	Volume: 143.125
Hydrophobic surface: 103.464	Hydrophilic surface: 211.26

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 3	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:

MMs03104085
PUBCHEM-ZINC04228279