MMsINC Database Search


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MMsINC code: MMs02426079

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1816 kcal/mol

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

Topological Properties
Globularity: 0.162255	Sterimol/B1: 2.5939	Sterimol/B2: 3.08827	Sterimol/B3: 3.6975
Sterimol/B4: 3.70979	Sterimol/L: 10.6509

Surface and Volume Properties
Accessible surface: 313.233	Positive charged surface: 223.99	Negative charged surface: 89.2433	Volume: 129.375
Hydrophobic surface: 130.401	Hydrophilic surface: 182.832

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.