PUBCHEM-ZINC05763226

MMsINC code: MMs03376505

• Type: Neutral
• Formula: C₁₅H₃₁N₃O₅
• SMILES: O1C(OC2C(NC)C(O)C(OC)CC2O)C(N)CCC1C(N)C
• InChI: InChI=1/C15H31N3O5/c1-7(16)10-5-4-8(17)15(22-10)23-14-9(19)6-11(21-3)13(20)12(14)18-2/h7-15,18-20H,4-6,16-17H2,1-3H3/t7-,8-,9+,10-,11-,12-,13-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=103.638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.429 g/mol
• logS: 0.12603
• SlogP: -1.7203
• Reactive groups: 0

Topological Properties

• Globularity: 0.178592
• Sterimol/B1: 2.47457
• Sterimol/B2: 3.86361
• Sterimol/B3: 6.07046
• Sterimol/B4: 6.47126
• Sterimol/L: 14.8351

Surface and Volume Properties

• Accessible surface: 573.507
• Positive charged surface: 503.631
• Negative charged surface: 69.8764
• Volume: 328
• Hydrophobic surface: 394.491
• Hydrophilic surface: 179.016

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1