MMsINC Database Search


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MMsINC code: MMs02426076

Type: Neutral
Formula: C₅H₁₂O₄

SMILES:

OC(C(O)CO)C(O)C

InChI:

InChI=1/C5H12O4/c1-3(7)5(9)4(8)2-6/h3-9H,2H2,1H3/t3-,4+,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6048 kcal/mol

Physical Properties
Molecular Weight: 136.147 g/mol	logS: 0.89241	SlogP: -1.9187	Reactive groups: 0

Topological Properties
Globularity: 0.123894	Sterimol/B1: 2.52976	Sterimol/B2: 3.18171	Sterimol/B3: 3.22234
Sterimol/B4: 3.72536	Sterimol/L: 10.6734

Surface and Volume Properties
Accessible surface: 312.966	Positive charged surface: 226.314	Negative charged surface: 86.6522	Volume: 128.5
Hydrophobic surface: 130.065	Hydrophilic surface: 182.901

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Ions/Tautomers related molecules: no related molecules available.