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PUBCHEM-ZINC06067176

MMsINC code: MMs03520111

Type: Ionized
Formula: C₆H₉O₄-

SMILES:

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

InChI:

InChI=1/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.70021 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 145.134 g/mol	logS: 0.23211	SlogP: -1.5336	Reactive groups: 1

Topological Properties
Globularity: 0.298146	Sterimol/B1: 2.27424	Sterimol/B2: 3.2463	Sterimol/B3: 3.24803
Sterimol/B4: 4.8756	Sterimol/L: 9.89034

Surface and Volume Properties
Accessible surface: 307.129	Positive charged surface: 166.837	Negative charged surface: 140.292	Volume: 128.75
Hydrophobic surface: 127.067	Hydrophilic surface: 180.062

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:

MMs03520110
PUBCHEM-ZINC06067176