MMsINC Database Search


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MMsINC code: MMs03482253

Type: Neutral
Formula: C₇H₁₄O₅

SMILES:

O(C)C1C(O)C(CO)C(O)C1O

InChI:

InChI=1/C7H14O5/c1-12-7-5(10)3(2-8)4(9)6(7)11/h3-11H,2H2,1H3/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)=67.1119 kcal/mol

Physical Properties
Molecular Weight: 178.184 g/mol	logS: 0.85181	SlogP: -2.2938	Reactive groups: 0

Topological Properties
Globularity: 0.178016	Sterimol/B1: 2.45709	Sterimol/B2: 4.06521	Sterimol/B3: 4.16243
Sterimol/B4: 4.40418	Sterimol/L: 10.9339

Surface and Volume Properties
Accessible surface: 362.95	Positive charged surface: 306.176	Negative charged surface: 56.7738	Volume: 160.75
Hydrophobic surface: 192.58	Hydrophilic surface: 170.37

Pharmacophoric Properties
Hydrogen bond donors: 4	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.