SIAL-ZINC04577297

MMsINC code: MMs03924052

• Type: Neutral
• Formula: C₃₃H₆₂N₄O₁₁
• SMILES: O1CCN(CCOCCOCCN(CCOCC1)CC(=O)NC(OC(C)C)C(OC(C)C)=O)CC(=O)NC(CC(C)C)C(OC(C)C)=O
• InChI: InChI=1/C33H62N4O11/c1-24(2)21-28(32(40)47-26(5)6)34-29(38)22-36-9-13-42-17-19-44-15-11-37(12-16-45-20-18-43-14-10-36)23-30(39)35-31(46-25(3)4)33(41)48-27(7)8/h24-28,31H,9-23H2,1-8H3,(H,34,38)(H,35,39)/t28-,31+/m0/s1

Potential Energy
Epot(MMFF94)=559.437 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 690.876 g/mol
• logS: -4.81325
• SlogP: 0.9718
• Reactive groups: 0

Topological Properties

• Globularity: 0.128332
• Sterimol/B1: 3.0483
• Sterimol/B2: 5.7119
• Sterimol/B3: 6.03652
• Sterimol/B4: 8.89918
• Sterimol/L: 23.2314

Surface and Volume Properties

• Accessible surface: 1051.52
• Positive charged surface: 801.131
• Negative charged surface: 250.389
• Volume: 680.625
• Hydrophobic surface: 764.628
• Hydrophilic surface: 286.892

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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