PUBCHEM-ZINC03873197

MMsINC code: MMs03081779

• Type: Neutral
• Formula: C₂₃H₃₁N₃O₆
• SMILES: O1c2c(ccc(NC(=O)C(NC(OC(C)(C)C)=O)CCCCNC(=O)C)c2)C(=CC1=O)C
• InChI: InChI=1/C23H31N3O6/c1-14-12-20(28)31-19-13-16(9-10-17(14)19)25-21(29)18(8-6-7-11-24-15(2)27)26-22(30)32-23(3,4)5/h9-10,12-13,18H,6-8,11H2,1-5H3,(H,24,27)(H,25,29)(H,26,30)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=103.553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.516 g/mol
• logS: -5.31975
• SlogP: 3.1471
• Reactive groups: 0

Topological Properties

• Globularity: 0.0594257
• Sterimol/B1: 2.56742
• Sterimol/B2: 2.88188
• Sterimol/B3: 5.23615
• Sterimol/B4: 10.4965
• Sterimol/L: 20.5656

Surface and Volume Properties

• Accessible surface: 776.424
• Positive charged surface: 510.912
• Negative charged surface: 265.512
• Volume: 427.5
• Hydrophobic surface: 541.746
• Hydrophilic surface: 234.678

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1