NCID-ZINC04972319

MMsINC code: MMs02421019

• Type: Neutral
• Formula: C₃₃H₄₁Cl₂NO₆
• SMILES: ClCCN(CCCl)c1ccc(cc1)CC(OCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)=O
• InChI: InChI=1/C33H41Cl2NO6/c1-31-11-9-24(37)18-22(31)5-8-25-26-10-12-33(41,32(26,2)19-27(38)30(25)31)28(39)20-42-29(40)17-21-3-6-23(7-4-21)36(15-13-34)16-14-35/h3-4,6-7,9,11,18,25-27,30,38,41H,5,8,10,12-17,19-20H2,1-2H3/t25-,26+,27-,30+,31-,32-,33+/m1/s1

Potential Energy
Epot(MMFF94)=211.886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 618.598 g/mol
• logS: -7.25495
• SlogP: 4.63517
• Reactive groups: 1

Topological Properties

• Globularity: 0.0465866
• Sterimol/B1: 2.16978
• Sterimol/B2: 4.70949
• Sterimol/B3: 6.32106
• Sterimol/B4: 7.50844
• Sterimol/L: 23.4897

Surface and Volume Properties

• Accessible surface: 899.348
• Positive charged surface: 525.372
• Negative charged surface: 373.977
• Volume: 568.125
• Hydrophobic surface: 557.16
• Hydrophilic surface: 342.188

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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