PUBCHEM-ZINC06020116

MMsINC code: MMs03495241

• Type: Neutral
• Formula: C₁₇H₃₂N₄O₆
• SMILES: O(C(C)(C)C)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C(O)=O)C)C
• InChI: InChI=1/C17H32N4O6/c1-10(13(22)20-11(2)15(24)25)19-14(23)12(8-6-7-9-18)21-16(26)27-17(3,4)5/h10-12H,6-9,18H2,1-5H3,(H,19,23)(H,20,22)(H,21,26)(H,24,25)/t10-,11+,12-/m0/s1

Potential Energy
Epot(MMFF94)=69.5517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.465 g/mol
• logS: -2.11363
• SlogP: 0.1027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0810394
• Sterimol/B1: 2.3373
• Sterimol/B2: 4.09493
• Sterimol/B3: 5.73467
• Sterimol/B4: 9.07427
• Sterimol/L: 17.57

Surface and Volume Properties

• Accessible surface: 710.354
• Positive charged surface: 514.857
• Negative charged surface: 195.496
• Volume: 378.625
• Hydrophobic surface: 372.331
• Hydrophilic surface: 338.023

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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