MMsINC Database Search


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MMsINC code: MMs02813699

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)=32.8595 kcal/mol

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

Topological Properties
Globularity: 0.15813	Sterimol/B1: 2.76361	Sterimol/B2: 3.34163	Sterimol/B3: 3.34519
Sterimol/B4: 4.3917	Sterimol/L: 10.5764

Surface and Volume Properties
Accessible surface: 341.442	Positive charged surface: 184.87	Negative charged surface: 156.572	Volume: 149.75
Hydrophobic surface: 76.6859	Hydrophilic surface: 264.7561

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:

MMs02813698
PUBCHEM-ZINC01532700