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PUBCHEM-ZINC03650398

MMsINC code: MMs03033830

Type: Ionized
Formula: C₅H₇O₅-

SMILES:

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

InChI:

InChI=1/C5H8O5/c1-2(6)3(7)4(8)5(9)10/h3-4,7-8H,1H3,(H,9,10)/p-1/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1118 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.106 g/mol	logS: 0.21954	SlogP: -2.9529	Reactive groups: 0

Topological Properties
Globularity: 0.130347	Sterimol/B1: 2.68606	Sterimol/B2: 3.05063	Sterimol/B3: 3.18301
Sterimol/B4: 4.20121	Sterimol/L: 9.51286

Surface and Volume Properties
Accessible surface: 291.572	Positive charged surface: 144.766	Negative charged surface: 146.806	Volume: 117.5
Hydrophobic surface: 107.742	Hydrophilic surface: 183.83

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:

MMs03033829
PUBCHEM-ZINC03650398