MMsINC Database Search


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MMsINC code: MMs03768046

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7923 kcal/mol

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

Topological Properties
Globularity: 0.223158	Sterimol/B1: 3.36815	Sterimol/B2: 3.46643	Sterimol/B3: 3.52333
Sterimol/B4: 5.08011	Sterimol/L: 10.6382

Surface and Volume Properties
Accessible surface: 358.757	Positive charged surface: 277.256	Negative charged surface: 81.5011	Volume: 160.5
Hydrophobic surface: 193.201	Hydrophilic surface: 165.556

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.