MMsINC Database Search


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MMsINC code: MMs02410940

Type: Neutral
Formula: C₆H₁₂O₄

SMILES:

O1C(C)C(O)C(O)CC1O

InChI:

InChI=1/C6H12O4/c1-3-6(9)4(7)2-5(8)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)=20.4589 kcal/mol

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

Topological Properties
Globularity: 0.167326	Sterimol/B1: 2.71665	Sterimol/B2: 3.04893	Sterimol/B3: 3.93013
Sterimol/B4: 4.83439	Sterimol/L: 8.86841

Surface and Volume Properties
Accessible surface: 325.142	Positive charged surface: 240.347	Negative charged surface: 84.7949	Volume: 138
Hydrophobic surface: 153.508	Hydrophilic surface: 171.634

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.