MMsINC Database Search


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MMsINC code: MMs03750072

Type: Neutral
Formula: C₆H₁₂O₄

SMILES:

O1C(C)C(O)CC(O)C1O

InChI:

InChI=1/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2433 kcal/mol

Physical Properties
Molecular Weight: 148.158 g/mol	logS: 0.31589	SlogP: -1.1646	Reactive groups: 0

Topological Properties
Globularity: 0.297274	Sterimol/B1: 2.82286	Sterimol/B2: 3.23846	Sterimol/B3: 3.60224
Sterimol/B4: 4.72242	Sterimol/L: 8.78798

Surface and Volume Properties
Accessible surface: 318.953	Positive charged surface: 247.075	Negative charged surface: 71.8778	Volume: 135.5
Hydrophobic surface: 164.148	Hydrophilic surface: 154.805

Pharmacophoric Properties
Hydrogen bond donors: 3	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.