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ALFAAESAR-ZINC01693559

MMsINC code: MMs00021920

Type: Ionized
Formula: C₄H₇O₃-

SMILES:

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

InChI:

InChI=1/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6236 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 103.097 g/mol	logS: -0.17327	SlogP: -1.4928	Reactive groups: 0

Topological Properties
Globularity: 0.159797	Sterimol/B1: 2.92622	Sterimol/B2: 2.9309	Sterimol/B3: 3.19288
Sterimol/B4: 3.68696	Sterimol/L: 8.79703

Surface and Volume Properties
Accessible surface: 257.533	Positive charged surface: 148.609	Negative charged surface: 108.924	Volume: 94.625
Hydrophobic surface: 117.772	Hydrophilic surface: 139.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00021919
ALFAAESAR-ZINC01693559