MMsINC Database Search


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MMsINC code: MMs02415037

Type: Neutral
Formula: C₇H₁₄O₅

SMILES:

OC1C(O)C(CC(O)C1O)CO

InChI:

InChI=1/C7H14O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3-12H,1-2H2/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)=55.8068 kcal/mol

Physical Properties
Molecular Weight: 178.184 g/mol	logS: 0.99522	SlogP: -2.5578	Reactive groups: 0

Topological Properties
Globularity: 0.224276	Sterimol/B1: 3.01395	Sterimol/B2: 3.14895	Sterimol/B3: 3.36754
Sterimol/B4: 5.1942	Sterimol/L: 9.84917

Surface and Volume Properties
Accessible surface: 343.095	Positive charged surface: 274.748	Negative charged surface: 68.3473	Volume: 158.375
Hydrophobic surface: 141.663	Hydrophilic surface: 201.432

Pharmacophoric Properties
Hydrogen bond donors: 5	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.