PUBCHEM-ZINC04095702

MMsINC code: MMs03089497

• Type: Neutral
• Formula: C₃₂H₅₇N₅O₉
• SMILES: O1C(CCCCCC)C(C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(CC)C)C(=O)NC(CO)C(=O)NC(C(O)C)C(=O)NCC1=O
• InChI: InChI=1/C32H57N5O9/c1-9-11-12-13-14-24-20(6)32(45)37(8)23(15-18(3)4)29(42)35-26(19(5)10-2)31(44)34-22(17-38)28(41)36-27(21(7)39)30(43)33-16-25(40)46-24/h18-24,26-27,38-39H,9-17H2,1-8H3,(H,33,43)(H,34,44)(H,35,42)(H,36,41)/t19-,20+,21+,22+,23+,24-,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=224.405 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 655.834 g/mol
• logS: -6.30548
• SlogP: 0.3812
• Reactive groups: 0

Topological Properties

• Globularity: 0.231731
• Sterimol/B1: 2.23258
• Sterimol/B2: 7.2039
• Sterimol/B3: 8.54844
• Sterimol/B4: 9.51711
• Sterimol/L: 18.9624

Surface and Volume Properties

• Accessible surface: 933.833
• Positive charged surface: 695.762
• Negative charged surface: 238.071
• Volume: 641.875
• Hydrophobic surface: 613.812
• Hydrophilic surface: 320.021

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0