MMsINC Database Search


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MMsINC code: MMs02491486

Type: Neutral
Formula: C₇H₁₄O₅

SMILES:

O1COC(CO)C(O)C1C(O)C

InChI:

InChI=1/C7H14O5/c1-4(9)7-6(10)5(2-8)11-3-12-7/h4-10H,2-3H2,1H3/t4-,5-,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3398 kcal/mol

Physical Properties
Molecular Weight: 178.184 g/mol	logS: 0.55025	SlogP: -1.5381	Reactive groups: 0

Topological Properties
Globularity: 0.21852	Sterimol/B1: 2.94881	Sterimol/B2: 3.7087	Sterimol/B3: 4.06721
Sterimol/B4: 4.4523	Sterimol/L: 10.7513

Surface and Volume Properties
Accessible surface: 352.719	Positive charged surface: 261.885	Negative charged surface: 90.8342	Volume: 161.25
Hydrophobic surface: 160.515	Hydrophilic surface: 192.204

Pharmacophoric Properties
Hydrogen bond donors: 3	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.