MMsINC Database Search


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MMsINC code: MMs02865131

Type: Neutral
Formula: C₆H₁₄O₅

SMILES:

O(C(O)C(O)C(O)CO)CC

InChI:

InChI=1/C6H14O5/c1-2-11-6(10)5(9)4(8)3-7/h4-10H,2-3H2,1H3/t4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3997 kcal/mol

Physical Properties
Molecular Weight: 166.173 g/mol	logS: 0.86904	SlogP: -1.9446	Reactive groups: 0

Topological Properties
Globularity: 0.0907246	Sterimol/B1: 2.5284	Sterimol/B2: 2.91914	Sterimol/B3: 3.8279
Sterimol/B4: 3.94424	Sterimol/L: 13.0154

Surface and Volume Properties
Accessible surface: 367.775	Positive charged surface: 270.937	Negative charged surface: 96.8382	Volume: 154.25
Hydrophobic surface: 176.448	Hydrophilic surface: 191.327

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.