SIAL-ZINC04577299

MMsINC code: MMs03924053

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=573.819 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: 0.158634
• Sterimol/B1: 3.74919
• Sterimol/B2: 4.57538
• Sterimol/B3: 7.96585
• Sterimol/B4: 8.23556
• Sterimol/L: 21.4854

Surface and Volume Properties

• Accessible surface: 1051.11
• Positive charged surface: 815.642
• Negative charged surface: 235.468
• Volume: 674.25
• Hydrophobic surface: 781.472
• Hydrophilic surface: 269.638

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