MMsINC Database Search


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MMsINC code: MMs02383623

Type: Neutral
Formula: C₇H₁₄O₅

SMILES:

O1COC(C)C(O)C(O)C1CO

InChI:

InChI=1/C7H14O5/c1-4-6(9)7(10)5(2-8)12-3-11-4/h4-10H,2-3H2,1H3/t4-,5+,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3493 kcal/mol

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

Topological Properties
Globularity: 0.178065	Sterimol/B1: 2.38641	Sterimol/B2: 3.80906	Sterimol/B3: 3.91609
Sterimol/B4: 3.98964	Sterimol/L: 10.748

Surface and Volume Properties
Accessible surface: 351.036	Positive charged surface: 270.868	Negative charged surface: 80.1686	Volume: 159.5
Hydrophobic surface: 176.772	Hydrophilic surface: 174.264

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.