NCID-ZINC06041187

MMsINC code: MMs02519393

• Type: Neutral
• Formula: C₃₃H₃₉N₃O₆
• SMILES: O=C1NC(CC(=O)NC(CC(=O)NC(C1)COCc1ccccc1)COCc1ccccc1)COCc1ccccc1
• InChI: InChI=1/C33H39N3O6/c37-31-16-28(22-40-19-25-10-4-1-5-11-25)34-32(38)17-29(23-41-20-26-12-6-2-7-13-26)36-33(39)18-30(35-31)24-42-21-27-14-8-3-9-15-27/h1-15,28-30H,16-24H2,(H,34,38)(H,35,37)(H,36,39)/t28-,29-,30-/m1/s1

Potential Energy
Epot(MMFF94)=130.557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 573.69 g/mol
• logS: -5.63447
• SlogP: 4.0743
• Reactive groups: 0

Topological Properties

• Globularity: 0.0774739
• Sterimol/B1: 2.4651
• Sterimol/B2: 3.20352
• Sterimol/B3: 4.3716
• Sterimol/B4: 17.1252
• Sterimol/L: 20.0677

Surface and Volume Properties

• Accessible surface: 981.212
• Positive charged surface: 640.973
• Negative charged surface: 340.239
• Volume: 564.625
• Hydrophobic surface: 863.991
• Hydrophilic surface: 117.221

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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