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MAYBRIDGE-ZINC00895486

MMsINC code: MMs02147687

Type: Ionized
Formula: C₄H₇O₃-

SMILES:

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

InChI:

InChI=1/C4H8O3/c1-3(5)2-4(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)=-8.29299 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 103.097 g/mol	logS: 0.14658	SlogP: -1.4928	Reactive groups: 0

Topological Properties
Globularity: 0.152925	Sterimol/B1: 2.78713	Sterimol/B2: 2.8522	Sterimol/B3: 2.96826
Sterimol/B4: 3.5282	Sterimol/L: 8.76349

Surface and Volume Properties
Accessible surface: 259.514	Positive charged surface: 146.853	Negative charged surface: 112.661	Volume: 93.5
Hydrophobic surface: 111.969	Hydrophilic surface: 147.545

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

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Parent related molecule:

MMs02147686
MAYBRIDGE-ZINC00895486