NCID-ZINC04824662

MMsINC code: MMs02410356

• Type: Neutral
• Formula: C₃₃H₄₅Cl₂NO₃
• SMILES: ClCCN(CCCl)c1ccc(cc1)CCCC(OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)=O
• InChI: InChI=1/C33H45Cl2NO3/c1-32-16-14-26(37)22-24(32)8-11-27-28-12-13-30(33(28,2)17-15-29(27)32)39-31(38)5-3-4-23-6-9-25(10-7-23)36(20-18-34)21-19-35/h6-7,9-10,22,27-30H,3-5,8,11-21H2,1-2H3/t27-,28+,29-,30+,32-,33-/m1/s1

Potential Energy
Epot(MMFF94)=152.295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.633 g/mol
• logS: -8.75926
• SlogP: 7.73697
• Reactive groups: 1

Topological Properties

• Globularity: 0.036844
• Sterimol/B1: 2.29578
• Sterimol/B2: 3.49406
• Sterimol/B3: 6.50654
• Sterimol/B4: 6.62112
• Sterimol/L: 25.6768

Surface and Volume Properties

• Accessible surface: 905.032
• Positive charged surface: 549.703
• Negative charged surface: 355.33
• Volume: 564.875
• Hydrophobic surface: 647.743
• Hydrophilic surface: 257.289

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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