PUBCHEM-ZINC06794641

MMsINC code: MMs03862393

• Type: Neutral
• Formula: C₂₁H₃₀N₂O₆
• SMILES: OC(=O)C1C2CC(CC2)C1C(=O)NC(CNC(=O)C1C2CC(CC2)C1C(O)=O)C
• InChI: InChI=1/C21H30N2O6/c1-9(23-19(25)15-11-3-5-13(7-11)17(15)21(28)29)8-22-18(24)14-10-2-4-12(6-10)16(14)20(26)27/h9-17H,2-8H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/t9-,10+,11+,12-,13-,14-,15+,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=115.827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.479 g/mol
• logS: -3.27249
• SlogP: 1.1011
• Reactive groups: 0

Topological Properties

• Globularity: 0.0784675
• Sterimol/B1: 2.34557
• Sterimol/B2: 3.51331
• Sterimol/B3: 3.65039
• Sterimol/B4: 9.09021
• Sterimol/L: 15.8566

Surface and Volume Properties

• Accessible surface: 616.849
• Positive charged surface: 434.931
• Negative charged surface: 181.918
• Volume: 375
• Hydrophobic surface: 430.461
• Hydrophilic surface: 186.388

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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