NCID-ZINC05063185

MMsINC code: MMs02434938

• Type: Neutral
• Formula: C₂₈H₃₈N₂O₆
• SMILES: O1CCCCC1OC1CC2C(CC3N(C2)CCc2c3[nH]c3cc(OC)ccc23)C(C(OC)=O)C1OC
• InChI: InChI=1/C28H38N2O6/c1-32-17-7-8-18-19-9-10-30-15-16-12-23(36-24-6-4-5-11-35-24)27(33-2)25(28(31)34-3)20(16)14-22(30)26(19)29-21(18)13-17/h7-8,13,16,20,22-25,27,29H,4-6,9-12,14-15H2,1-3H3/t16-,20-,22+,23+,24-,25-,27+/m1/s1

Potential Energy
Epot(MMFF94)=126.303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.62 g/mol
• logS: -4.01473
• SlogP: 3.92697
• Reactive groups: 0

Topological Properties

• Globularity: 0.108587
• Sterimol/B1: 4.11168
• Sterimol/B2: 4.74773
• Sterimol/B3: 6.55239
• Sterimol/B4: 6.98091
• Sterimol/L: 21.3901

Surface and Volume Properties

• Accessible surface: 774.067
• Positive charged surface: 651.078
• Negative charged surface: 117.453
• Volume: 479.375
• Hydrophobic surface: 726.486
• Hydrophilic surface: 47.581

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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