PUBCHEM-ZINC06614498

MMsINC code: MMs03819633

• Type: Neutral
• Formula: C₁₄H₂₇N₃O₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1NC(=O)CCCCCN
• InChI: InChI=1/C14H27N3O6/c1-8(19)16-11-13(22)12(21)9(7-18)23-14(11)17-10(20)5-3-2-4-6-15/h9,11-14,18,21-22H,2-7,15H2,1H3,(H,16,19)(H,17,20)/t9-,11-,12+,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=50.3756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.385 g/mol
• logS: 0.31378
• SlogP: -2.4346
• Reactive groups: 0

Topological Properties

• Globularity: 0.0513375
• Sterimol/B1: 2.12992
• Sterimol/B2: 3.33406
• Sterimol/B3: 3.65723
• Sterimol/B4: 10.4765
• Sterimol/L: 17.2881

Surface and Volume Properties

• Accessible surface: 609.549
• Positive charged surface: 472.198
• Negative charged surface: 137.351
• Volume: 313.75
• Hydrophobic surface: 338.685
• Hydrophilic surface: 270.864

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0