PUBCHEM-ZINC04546871

MMsINC code: MMs03131933

• Type: Neutral
• Formula: C₂₁H₃₂N₄O₆
• SMILES: O1CC1C(=O)CCCCCC1NC(=O)C(NC(=O)C(NC(=O)C2N(CCC2)C1=O)C)C
• InChI: InChI=1/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13-,14+,15-,17+/m1/s1

Potential Energy
Epot(MMFF94)=191.461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.509 g/mol
• logS: -3.15575
• SlogP: -0.5964
• Reactive groups: 1

Topological Properties

• Globularity: 0.0795285
• Sterimol/B1: 2.13804
• Sterimol/B2: 3.68981
• Sterimol/B3: 6.711
• Sterimol/B4: 7.96252
• Sterimol/L: 18.44

Surface and Volume Properties

• Accessible surface: 688.552
• Positive charged surface: 465.333
• Negative charged surface: 223.219
• Volume: 409.25
• Hydrophobic surface: 458.251
• Hydrophilic surface: 230.301

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0