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PUBCHEM-ZINC01529897

MMsINC code: MMs02813138

Type: Ionized
Formula: C₆H₉O₄-

SMILES:

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

InChI:

InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2582 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 145.134 g/mol	logS: -0.83183	SlogP: -1.5336	Reactive groups: 0

Topological Properties
Globularity: 0.242453	Sterimol/B1: 2.92827	Sterimol/B2: 3.05071	Sterimol/B3: 3.54788
Sterimol/B4: 3.72373	Sterimol/L: 10.3033

Surface and Volume Properties
Accessible surface: 308.503	Positive charged surface: 164.982	Negative charged surface: 143.521	Volume: 130.75
Hydrophobic surface: 132.607	Hydrophilic surface: 175.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02813137
PUBCHEM-ZINC01529897