SIAL-ZINC04533968

MMsINC code: MMs03918985

• Type: Neutral
• Formula: C₂₀H₃₃N₅O₉
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CO)CC(O)=O)CCCCN
• InChI: InChI=1/C20H33N5O9/c1-11(27)22-14(10-26)18(31)24-13(9-16(28)29)17(30)23-12(5-2-3-7-21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)/t12-,13-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=89.5406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.51 g/mol
• logS: -0.7023
• SlogP: -2.8677
• Reactive groups: 0

Topological Properties

• Globularity: 0.085092
• Sterimol/B1: 3.69126
• Sterimol/B2: 4.26953
• Sterimol/B3: 6.1047
• Sterimol/B4: 8.70815
• Sterimol/L: 19.2706

Surface and Volume Properties

• Accessible surface: 776.441
• Positive charged surface: 556.899
• Negative charged surface: 219.543
• Volume: 438.375
• Hydrophobic surface: 402.56
• Hydrophilic surface: 373.881

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0