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PUBCHEM-ZINC01530551

MMsINC code: MMs02813364

Type: Ionized
Formula: C₆H₉O₄-

SMILES:

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

InChI:

InChI=1/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4261 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 145.134 g/mol	logS: -0.38654	SlogP: -1.5336	Reactive groups: 0

Topological Properties
Globularity: 0.0766067	Sterimol/B1: 2.54147	Sterimol/B2: 3.0355	Sterimol/B3: 3.27943
Sterimol/B4: 3.40409	Sterimol/L: 11.4913

Surface and Volume Properties
Accessible surface: 322.136	Positive charged surface: 183.626	Negative charged surface: 138.51	Volume: 130.125
Hydrophobic surface: 143.45	Hydrophilic surface: 178.686

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:

MMs02813363
PUBCHEM-ZINC01530551