NCID-ZINC05048510

MMsINC code: MMs02432702

• Type: Neutral
• Formula: C₃₃H₅₈N₄O₈
• SMILES: O1C(C(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(OCC(CC(=O)NC(C(C)C)C(=O)NC(CC(C)C)C1=O)C)=O
• InChI: InChI=1/C33H58N4O8/c1-17(2)13-23-32(42)45-28(21(9)10)30(40)36-27(20(7)8)31(41)37(12)24(14-18(3)4)33(43)44-16-22(11)15-25(38)35-26(19(5)6)29(39)34-23/h17-24,26-28H,13-16H2,1-12H3,(H,34,39)(H,35,38)(H,36,40)/t22-,23+,24+,26-,27+,28+/m0/s1

Potential Energy
Epot(MMFF94)=332.996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 638.847 g/mol
• logS: -6.73656
• SlogP: 2.8228
• Reactive groups: 0

Topological Properties

• Globularity: 0.161432
• Sterimol/B1: 2.08844
• Sterimol/B2: 4.85416
• Sterimol/B3: 4.97519
• Sterimol/B4: 12.4509
• Sterimol/L: 17.5203

Surface and Volume Properties

• Accessible surface: 904.236
• Positive charged surface: 647.61
• Negative charged surface: 256.626
• Volume: 634.25
• Hydrophobic surface: 624.812
• Hydrophilic surface: 279.424

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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