MMsINC Database Search


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MMsINC code: MMs02452097

Type: Neutral
Formula: C₆H₁₄O₄

SMILES:

OC(C(O)C(O)C)C(O)C

InChI:

InChI=1/C6H14O4/c1-3(7)5(9)6(10)4(2)8/h3-10H,1-2H3/t3-,4-,5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9328 kcal/mol

Physical Properties
Molecular Weight: 150.174 g/mol	logS: 0.5652	SlogP: -1.5302	Reactive groups: 0

Topological Properties
Globularity: 0.143307	Sterimol/B1: 2.63514	Sterimol/B2: 3.47518	Sterimol/B3: 3.49066
Sterimol/B4: 3.76393	Sterimol/L: 10.9568

Surface and Volume Properties
Accessible surface: 331.176	Positive charged surface: 229.212	Negative charged surface: 101.964	Volume: 146.375
Hydrophobic surface: 154.202	Hydrophilic surface: 176.974

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.