MMsINC Database Search


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MMsINC code: MMs03796405

Type: Neutral
Formula: C₁₂H₂₃NO₆

SMILES:

OC1C(O)C(O)CN(CCCCCC(O)=O)C1CO

InChI:

InChI=1/C12H23NO6/c14-7-8-11(18)12(19)9(15)6-13(8)5-3-1-2-4-10(16)17/h8-9,11-12,14-15,18-19H,1-7H2,(H,16,17)/t8-,9+,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2702 kcal/mol

Physical Properties
Molecular Weight: 277.317 g/mol	logS: 0.68982	SlogP: -1.6094	Reactive groups: 0

Topological Properties
Globularity: 0.0605944	Sterimol/B1: 2.68709	Sterimol/B2: 3.77698	Sterimol/B3: 3.79105
Sterimol/B4: 6.03315	Sterimol/L: 16.2791

Surface and Volume Properties
Accessible surface: 518.259	Positive charged surface: 409.73	Negative charged surface: 108.53	Volume: 257.5
Hydrophobic surface: 258.214	Hydrophilic surface: 260.045

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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.