PUBCHEM-ZINC05963169

MMsINC code: MMs03463503

• Type: Neutral
• Formula: C₁₈H₃₂N₄O₆
• SMILES: OC(=O)CCC(NC(=O)C(N)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C=O
• InChI: InChI=1/C18H32N4O6/c1-9(2)13(8-23)21-18(28)15(10(3)4)22-17(27)12(6-7-14(24)25)20-16(26)11(5)19/h8-13,15H,6-7,19H2,1-5H3,(H,20,26)(H,21,28)(H,22,27)(H,24,25)/t11-,12-,13+,15-/m0/s1

Potential Energy
Epot(MMFF94)=105.055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.476 g/mol
• logS: -1.7004
• SlogP: -0.8363
• Reactive groups: 1

Topological Properties

• Globularity: 0.0853608
• Sterimol/B1: 3.34701
• Sterimol/B2: 4.38896
• Sterimol/B3: 5.31796
• Sterimol/B4: 7.55535
• Sterimol/L: 17.8851

Surface and Volume Properties

• Accessible surface: 681.2
• Positive charged surface: 465.05
• Negative charged surface: 216.15
• Volume: 382.125
• Hydrophobic surface: 328.765
• Hydrophilic surface: 352.435

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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