MMsINC Database Search


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MMsINC code: MMs02381501

Type: Neutral
Formula: C₆H₁₄O₅

SMILES:

OC(C(O)C(O)C)C(O)CO

InChI:

InChI=1/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1279 kcal/mol

Physical Properties
Molecular Weight: 166.173 g/mol	logS: 1.09495	SlogP: -2.5578	Reactive groups: 0

Topological Properties
Globularity: 0.131903	Sterimol/B1: 2.85194	Sterimol/B2: 3.20762	Sterimol/B3: 3.33547
Sterimol/B4: 3.46772	Sterimol/L: 11.9089

Surface and Volume Properties
Accessible surface: 350.51	Positive charged surface: 247.377	Negative charged surface: 103.133	Volume: 154.125
Hydrophobic surface: 133.397	Hydrophilic surface: 217.113

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.