NCID-ZINC04825240

MMsINC code: MMs02410523

• Type: Neutral
• Formula: C₃₃H₄₅Cl₂NO₃
• SMILES: ClCCN(CCCl)c1ccc(cc1)CC(OC1CC2=CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C)=O
• InChI: InChI=1/C33H45Cl2NO3/c1-22(37)28-10-11-29-27-9-6-24-21-26(12-14-32(24,2)30(27)13-15-33(28,29)3)39-31(38)20-23-4-7-25(8-5-23)36(18-16-34)19-17-35/h4-8,26-30H,9-21H2,1-3H3/t26-,27+,28-,29-,30+,32-,33+/m0/s1

Potential Energy
Epot(MMFF94)=204.689 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.633 g/mol
• logS: -9.06631
• SlogP: 7.59287
• Reactive groups: 1

Topological Properties

• Globularity: 0.0480514
• Sterimol/B1: 2.79928
• Sterimol/B2: 4.10702
• Sterimol/B3: 5.92794
• Sterimol/B4: 6.89541
• Sterimol/L: 24.5149

Surface and Volume Properties

• Accessible surface: 881.967
• Positive charged surface: 549.756
• Negative charged surface: 332.211
• Volume: 560.5
• Hydrophobic surface: 644.787
• Hydrophilic surface: 237.18

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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