PUBCHEM-ZINC06266451

MMsINC code: MMs03647757

• Type: Neutral
• Formula: C₁₂H₂₄N₂O₅
• SMILES: O1C(C)C(O)C(O)C(O)C1NC(=O)CCCCCN
• InChI: InChI=1/C12H24N2O5/c1-7-9(16)10(17)11(18)12(19-7)14-8(15)5-3-2-4-6-13/h7,9-12,16-18H,2-6,13H2,1H3,(H,14,15)/t7-,9-,10+,11+,12-/m1/s1

Potential Energy
Epot(MMFF94)=51.7572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.333 g/mol
• logS: 0.1665
• SlogP: -1.5508
• Reactive groups: 0

Topological Properties

• Globularity: 0.0394301
• Sterimol/B1: 2.28076
• Sterimol/B2: 2.63066
• Sterimol/B3: 3.72375
• Sterimol/B4: 6.88683
• Sterimol/L: 17.8456

Surface and Volume Properties

• Accessible surface: 543.667
• Positive charged surface: 417.823
• Negative charged surface: 125.844
• Volume: 264.25
• Hydrophobic surface: 287.813
• Hydrophilic surface: 255.854

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