PUBCHEM-ZINC05454638

MMsINC code: MMs03274006

• Type: Neutral
• Formula: C₂₁H₃₂N₂O₆
• SMILES: O1C(Cc2c(C1=O)c(O)ccc2)C(NC(=O)C(O)C(O)C(N)C(C)C)CC(C)C
• InChI: InChI=1/C21H32N2O6/c1-10(2)8-13(23-20(27)19(26)18(25)17(22)11(3)4)15-9-12-6-5-7-14(24)16(12)21(28)29-15/h5-7,10-11,13,15,17-19,24-26H,8-9,22H2,1-4H3,(H,23,27)/t13-,15+,17-,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=140.677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.495 g/mol
• logS: -3.33755
• SlogP: 0.70967
• Reactive groups: 0

Topological Properties

• Globularity: 0.0746554
• Sterimol/B1: 2.0287
• Sterimol/B2: 3.37323
• Sterimol/B3: 4.96096
• Sterimol/B4: 11.1467
• Sterimol/L: 16.19

Surface and Volume Properties

• Accessible surface: 677.763
• Positive charged surface: 460.825
• Negative charged surface: 216.938
• Volume: 394.125
• Hydrophobic surface: 413.421
• Hydrophilic surface: 264.342

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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