MMsINC Database Search


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MMsINC code: MMs02435177

Type: Neutral
Formula: C₆H₁₂O₄

SMILES:

O1C(O)C(O)C(O)CC1C

InChI:

InChI=1/C6H12O4/c1-3-2-4(7)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)=31.0331 kcal/mol

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

Topological Properties
Globularity: 0.229	Sterimol/B1: 3.00564	Sterimol/B2: 3.25403	Sterimol/B3: 4.35305
Sterimol/B4: 4.39036	Sterimol/L: 8.82097

Surface and Volume Properties
Accessible surface: 324.212	Positive charged surface: 242.254	Negative charged surface: 81.9571	Volume: 136
Hydrophobic surface: 154.362	Hydrophilic surface: 169.85

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.