MMsINC Database Search


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MMsINC code: MMs01073293

Type: Neutral
Formula: C₅H₁₀O₄

SMILES:

O1CC(O)C(O)CC1O

InChI:

InChI=1/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6475 kcal/mol

Physical Properties
Molecular Weight: 134.131 g/mol	logS: 0.6431	SlogP: -1.5531	Reactive groups: 0

Topological Properties
Globularity: 0.29799	Sterimol/B1: 2.80894	Sterimol/B2: 3.00343	Sterimol/B3: 3.32521
Sterimol/B4: 5.12658	Sterimol/L: 8.45311

Surface and Volume Properties
Accessible surface: 293.722	Positive charged surface: 223.847	Negative charged surface: 69.8748	Volume: 117.875
Hydrophobic surface: 134.972	Hydrophilic surface: 158.75

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.