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PUBCHEM-ZINC06031959

MMsINC code: MMs03504630

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.39827 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: 0.267494	Sterimol/B1: 2.09178	Sterimol/B2: 2.56806	Sterimol/B3: 3.9119
Sterimol/B4: 4.63433	Sterimol/L: 10.6026

Surface and Volume Properties
Accessible surface: 305.628	Positive charged surface: 166.466	Negative charged surface: 139.162	Volume: 131.125
Hydrophobic surface: 125.808	Hydrophilic surface: 179.82

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:

MMs03504629
PUBCHEM-ZINC06031959