MMsINC Database Search


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MMsINC code: MMs02266524

Type: Neutral
Formula: C₇H₁₄O₄

SMILES:

O1C(CO)C(O)CCC1OC

InChI:

InChI=1/C7H14O4/c1-10-7-3-2-5(9)6(4-8)11-7/h5-9H,2-4H2,1H3/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8868 kcal/mol

Physical Properties
Molecular Weight: 162.185 g/mol	logS: 0.09615	SlogP: -0.5089	Reactive groups: 0

Topological Properties
Globularity: 0.119424	Sterimol/B1: 2.84259	Sterimol/B2: 2.93552	Sterimol/B3: 4.46513
Sterimol/B4: 4.95862	Sterimol/L: 10.5204

Surface and Volume Properties
Accessible surface: 355.919	Positive charged surface: 297.277	Negative charged surface: 58.6413	Volume: 156.25
Hydrophobic surface: 248.721	Hydrophilic surface: 107.198

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.