MMsINC Database Search


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MMsINC code: MMs03078398

Type: Ionized
Formula: C₆H₉O₇-

SMILES:

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

InChI:

InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4353 kcal/mol

Physical Properties
Molecular Weight: 193.131 g/mol	logS: 0.63198	SlogP: -4.6196	Reactive groups: 0

Topological Properties
Globularity: 0.142438	Sterimol/B1: 3.18702	Sterimol/B2: 3.39325	Sterimol/B3: 3.57504
Sterimol/B4: 3.80604	Sterimol/L: 11.424

Surface and Volume Properties
Accessible surface: 343.424	Positive charged surface: 182.859	Negative charged surface: 160.565	Volume: 150.875
Hydrophobic surface: 89.0759	Hydrophilic surface: 254.3481

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 2	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:

MMs03078397
PUBCHEM-ZINC03869273