MMsINC Database Search


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MMsINC code: MMs02393748

Type: Neutral
Formula: C₁₂H₂₃NO₆

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)CCCCC)C1O

InChI:

InChI=1/C12H23NO6/c1-2-3-4-5-8(15)13-9-11(17)10(16)7(6-14)19-12(9)18/h7,9-12,14,16-18H,2-6H2,1H3,(H,13,15)/t7-,9+,10+,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0485 kcal/mol

Physical Properties
Molecular Weight: 277.317 g/mol	logS: -0.87995	SlogP: -1.5172	Reactive groups: 0

Topological Properties
Globularity: 0.0867844	Sterimol/B1: 3.21867	Sterimol/B2: 3.85973	Sterimol/B3: 4.42365
Sterimol/B4: 4.81513	Sterimol/L: 16.4061

Surface and Volume Properties
Accessible surface: 529.868	Positive charged surface: 411.897	Negative charged surface: 117.971	Volume: 261.875
Hydrophobic surface: 294.313	Hydrophilic surface: 235.555

Pharmacophoric Properties
Hydrogen bond donors: 5	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.