MMsINC Database Search


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MMsINC code: MMs03090433

Type: Neutral
Formula: C₇H₁₄O₅

SMILES:

O1C(C)C(O)C(OC)C(O)C1O

InChI:

InChI=1/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4+,5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1289 kcal/mol

Physical Properties
Molecular Weight: 178.184 g/mol	logS: 0.37502	SlogP: -1.5397	Reactive groups: 0

Topological Properties
Globularity: 0.153737	Sterimol/B1: 2.80891	Sterimol/B2: 2.87522	Sterimol/B3: 3.49288
Sterimol/B4: 5.71573	Sterimol/L: 10.5447

Surface and Volume Properties
Accessible surface: 360.779	Positive charged surface: 285.831	Negative charged surface: 74.9485	Volume: 159.375
Hydrophobic surface: 203.02	Hydrophilic surface: 157.759

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.