MMsINC Database Search


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MMsINC code: MMs02813073

Type: Ionized
Formula: C₆H₉O₅-

SMILES:

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

InChI:

InChI=1/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7019 kcal/mol

Physical Properties
Molecular Weight: 161.133 g/mol	logS: 0.01777	SlogP: -2.5628	Reactive groups: 0

Topological Properties
Globularity: 0.121027	Sterimol/B1: 2.55814	Sterimol/B2: 3.2751	Sterimol/B3: 3.40469
Sterimol/B4: 3.71923	Sterimol/L: 11.4999

Surface and Volume Properties
Accessible surface: 330.072	Positive charged surface: 179.53	Negative charged surface: 150.541	Volume: 137.25
Hydrophobic surface: 116.153	Hydrophilic surface: 213.919

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02813072
PUBCHEM-ZINC01529814