PUBCHEM-ZINC06795433

MMsINC code: MMs03862942

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=116.414 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: 0.0899141
• Sterimol/B1: 2.16131
• Sterimol/B2: 3.21586
• Sterimol/B3: 4.60824
• Sterimol/B4: 8.39476
• Sterimol/L: 16.1027

Surface and Volume Properties

• Accessible surface: 634.045
• Positive charged surface: 459.383
• Negative charged surface: 174.662
• Volume: 373.875
• Hydrophobic surface: 452.881
• Hydrophilic surface: 181.164

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