NCID-ZINC04217280

MMsINC code: MMs02383285

• Type: Neutral
• Formula: C₃₉H₅₉Cl₂NO₂
• SMILES: ClCCN(CCCl)c1ccc(cc1)CC(OC1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)=O
• InChI: InChI=1/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3/t28-,32+,33+,34-,35+,36+,38+,39-/m1/s1

Potential Energy
Epot(MMFF94)=210.825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 644.812 g/mol
• logS: -14.235
• SlogP: 10.4663
• Reactive groups: 1

Topological Properties

• Globularity: 0.0330879
• Sterimol/B1: 2.72622
• Sterimol/B2: 4.42442
• Sterimol/B3: 6.42195
• Sterimol/B4: 8.18215
• Sterimol/L: 29.4086

Surface and Volume Properties

• Accessible surface: 1034.71
• Positive charged surface: 682.21
• Negative charged surface: 352.5
• Volume: 665.5
• Hydrophobic surface: 764.601
• Hydrophilic surface: 270.109

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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