MMsINC Database Search


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MMsINC code: MMs03133519

Type: Neutral
Formula: C₁₂H₂₄O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCCCCCC

InChI:

InChI=1/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9+,10+,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3052 kcal/mol

Physical Properties
Molecular Weight: 264.318 g/mol	logS: -1.16987	SlogP: -0.6168	Reactive groups: 0

Topological Properties
Globularity: 0.0469265	Sterimol/B1: 2.91269	Sterimol/B2: 3.45261	Sterimol/B3: 4.43212
Sterimol/B4: 5.59317	Sterimol/L: 16.1083

Surface and Volume Properties
Accessible surface: 531.229	Positive charged surface: 436.631	Negative charged surface: 94.5985	Volume: 259
Hydrophobic surface: 339.359	Hydrophilic surface: 191.87

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.