MMsINC Database Search


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MMsINC code: MMs03202034

Type: Neutral
Formula: C₆H₁₄O₄

SMILES:

OC(CCC(O)CO)CO

InChI:

InChI=1/C6H14O4/c7-3-5(9)1-2-6(10)4-8/h5-10H,1-4H2/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9198 kcal/mol

Physical Properties
Molecular Weight: 150.174 g/mol	logS: 0.81608	SlogP: -1.527	Reactive groups: 0

Topological Properties
Globularity: 0.0933168	Sterimol/B1: 2.49695	Sterimol/B2: 2.58262	Sterimol/B3: 3.3207
Sterimol/B4: 3.43488	Sterimol/L: 12.8282

Surface and Volume Properties
Accessible surface: 354.366	Positive charged surface: 274.389	Negative charged surface: 79.9767	Volume: 147.875
Hydrophobic surface: 167.885	Hydrophilic surface: 186.481

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

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.