NCID-ZINC05048508

MMsINC code: MMs02432700

• 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)=402.199 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: 0.187998
• Sterimol/B1: 2.01928
• Sterimol/B2: 4.10847
• Sterimol/B3: 5.47078
• Sterimol/B4: 12.9545
• Sterimol/L: 17.6202

Surface and Volume Properties

• Accessible surface: 885.718
• Positive charged surface: 639.445
• Negative charged surface: 246.272
• Volume: 632.875
• Hydrophobic surface: 615.597
• Hydrophilic surface: 270.121

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