MMsINC Database Search


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MMsINC code: MMs02381301

Type: Neutral
Formula: C₅H₁₀O₄

SMILES:

O1CC(O)C(O)C1CO

InChI:

InChI=1/C5H10O4/c6-1-4-5(8)3(7)2-9-4/h3-8H,1-2H2/t3-,4+,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9213 kcal/mol

Physical Properties
Molecular Weight: 134.131 g/mol	logS: 0.7256	SlogP: -1.9007	Reactive groups: 0

Topological Properties
Globularity: 0.148156	Sterimol/B1: 2.07025	Sterimol/B2: 2.37125	Sterimol/B3: 3.24744
Sterimol/B4: 5.17469	Sterimol/L: 10.0167

Surface and Volume Properties
Accessible surface: 301.034	Positive charged surface: 240.601	Negative charged surface: 60.4325	Volume: 119.5
Hydrophobic surface: 145.744	Hydrophilic surface: 155.29

Pharmacophoric Properties
Hydrogen bond donors: 3	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.