MMsINC Database Search


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MMsINC code: MMs00008157

Type: Neutral
Formula: C₄H₁₀O₄

SMILES:

OC(C(O)CO)CO

InChI:

InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.371 kcal/mol

Physical Properties
Molecular Weight: 122.12 g/mol	logS: 1.21962	SlogP: -2.3072	Reactive groups: 0

Topological Properties
Globularity: 0.170931	Sterimol/B1: 2.46078	Sterimol/B2: 2.8002	Sterimol/B3: 3.22817
Sterimol/B4: 3.44341	Sterimol/L: 10.3544

Surface and Volume Properties
Accessible surface: 290.521	Positive charged surface: 216.791	Negative charged surface: 73.7294	Volume: 111.75
Hydrophobic surface: 112.141	Hydrophilic surface: 178.38

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.