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MMsINC code: MMs03080123

Type: Ionized
Formula: C₆H₈O₇-2

SMILES:

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

InChI:

InChI=1/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3+,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7585 kcal/mol

Physical Properties
Molecular Weight: 192.123 g/mol	logS: 0.30273	SlogP: -5.041	Reactive groups: 0

Topological Properties
Globularity: 0.134426	Sterimol/B1: 3.04486	Sterimol/B2: 3.21738	Sterimol/B3: 3.55622
Sterimol/B4: 3.86861	Sterimol/L: 11.5656

Surface and Volume Properties
Accessible surface: 341.201	Positive charged surface: 159.357	Negative charged surface: 181.845	Volume: 146.75
Hydrophobic surface: 79.8452	Hydrophilic surface: 261.3558

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 3

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:

MMs03080122
PUBCHEM-ZINC03871008