PUBCHEM-ZINC04095700

MMsINC code: MMs03089495

• 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)=219.237 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: 0.220631
• Sterimol/B1: 2.23478
• Sterimol/B2: 7.9441
• Sterimol/B3: 8.30749
• Sterimol/B4: 8.72936
• Sterimol/L: 19.2482

Surface and Volume Properties

• Accessible surface: 934.943
• Positive charged surface: 702.186
• Negative charged surface: 232.757
• Volume: 637.875
• Hydrophobic surface: 615.072
• Hydrophilic surface: 319.871

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