NCID-ZINC04775844

MMsINC code: MMs02404392

• Type: Neutral
• Formula: C₃₈H₄₅NO₃
• SMILES: o1c2c(cc3C4C(C5CCC(O)C5(CC4)C)CCc3c2)c(c1-c1ccccc1)-c1ccc(OCCN(CC)CC)cc1
• InChI: InChI=1/C38H45NO3/c1-4-39(5-2)21-22-41-28-14-11-25(12-15-28)36-32-24-31-27(23-34(32)42-37(36)26-9-7-6-8-10-26)13-16-30-29(31)19-20-38(3)33(30)17-18-35(38)40/h6-12,14-15,23-24,29-30,33,35,40H,4-5,13,16-22H2,1-3H3/t29-,30+,33-,35+,38-/m1/s1

Potential Energy
Epot(MMFF94)=181.048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.782 g/mol
• logS: -11.4499
• SlogP: 8.70437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0474732
• Sterimol/B1: 2.4789
• Sterimol/B2: 5.26274
• Sterimol/B3: 5.40883
• Sterimol/B4: 9.29291
• Sterimol/L: 21.273

Surface and Volume Properties

• Accessible surface: 930.217
• Positive charged surface: 665.152
• Negative charged surface: 260.633
• Volume: 580.625
• Hydrophobic surface: 818.505
• Hydrophilic surface: 111.712

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0