MMsINC Database Search


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MMsINC code: MMs02790972

Type: Neutral
Formula: C₇H₁₄O₅

SMILES:

O1C(CO)C(O)CC(O)C1OC

InChI:

InChI=1/C7H14O5/c1-11-7-5(10)2-4(9)6(3-8)12-7/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)=48.4874 kcal/mol

Physical Properties
Molecular Weight: 178.184 g/mol	logS: 0.50046	SlogP: -1.5381	Reactive groups: 0

Topological Properties
Globularity: 0.112609	Sterimol/B1: 2.82463	Sterimol/B2: 2.9305	Sterimol/B3: 3.37106
Sterimol/B4: 5.87291	Sterimol/L: 10.0058

Surface and Volume Properties
Accessible surface: 368.265	Positive charged surface: 302.026	Negative charged surface: 66.2395	Volume: 162.75
Hydrophobic surface: 217.236	Hydrophilic surface: 151.029

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.