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PUBCHEM-ZINC03593476

MMsINC code: MMs03018191

Type: Ionized
Formula: C₅H₉O₄-

SMILES:

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

InChI:

InChI=1/C5H10O4/c1-5(9,3-6)2-4(7)8/h6,9H,2-3H2,1H3,(H,7,8)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.82529 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.123 g/mol	logS: 0.34912	SlogP: -2.1303	Reactive groups: 0

Topological Properties
Globularity: 0.351553	Sterimol/B1: 2.30501	Sterimol/B2: 3.1546	Sterimol/B3: 3.41313
Sterimol/B4: 4.67545	Sterimol/L: 8.8788

Surface and Volume Properties
Accessible surface: 289.44	Positive charged surface: 166.627	Negative charged surface: 122.814	Volume: 116.625
Hydrophobic surface: 121.636	Hydrophilic surface: 167.804

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:

MMs03018190
PUBCHEM-ZINC03593476