MMsINC Database Search


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MMsINC code: MMs03090243

Type: Neutral
Formula: C₅H₁₀O₄

SMILES:

O1CC(O)C(O)C1(O)C

InChI:

InChI=1/C5H10O4/c1-5(8)4(7)3(6)2-9-5/h3-4,6-8H,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)=42.8975 kcal/mol

Physical Properties
Molecular Weight: 134.131 g/mol	logS: 0.34243	SlogP: -1.5531	Reactive groups: 0

Topological Properties
Globularity: 0.234298	Sterimol/B1: 2.40232	Sterimol/B2: 3.52788	Sterimol/B3: 3.6711
Sterimol/B4: 3.77909	Sterimol/L: 9.02417

Surface and Volume Properties
Accessible surface: 299.12	Positive charged surface: 225.398	Negative charged surface: 73.7221	Volume: 119.25
Hydrophobic surface: 136.883	Hydrophilic surface: 162.237

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.