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PUBCHEM-ZINC03593479

MMsINC code: MMs03018195

Type: Ionized
Formula: C₄H₇O₄-

SMILES:

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

InChI:

InChI=1/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.80819 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 119.096 g/mol	logS: 0.67633	SlogP: -2.5204	Reactive groups: 0

Topological Properties
Globularity: 0.131347	Sterimol/B1: 2.45593	Sterimol/B2: 2.56728	Sterimol/B3: 3.0333
Sterimol/B4: 3.86751	Sterimol/L: 9.46059

Surface and Volume Properties
Accessible surface: 266.711	Positive charged surface: 153.436	Negative charged surface: 113.276	Volume: 100.375
Hydrophobic surface: 102.729	Hydrophilic surface: 163.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03018194
PUBCHEM-ZINC03593479