CHEMSTAR-ZINC04109731

MMsINC code: MMs01103999

• Type: Neutral
• Formula: C₃₃H₄₂Cl₄N₂O₄
• SMILES: Clc1cc(Cl)ccc1OCCCC(=O)NC1CCC(CC1)CC1CCC(NC(=O)CCCOc2ccc(Cl)cc2Cl)CC1
• InChI: InChI=1/C33H42Cl4N2O4/c34-24-9-15-30(28(36)20-24)42-17-1-3-32(40)38-26-11-5-22(6-12-26)19-23-7-13-27(14-8-23)39-33(41)4-2-18-43-31-16-10-25(35)21-29(31)37/h9-10,15-16,20-23,26-27H,1-8,11-14,17-19H2,(H,38,40)(H,39,41)/t22-,23-,26-,27+

Potential Energy
Epot(MMFF94)=94.7935 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 672.521 g/mol
• logS: -9.93628
• SlogP: 9.0585
• Reactive groups: 0

Topological Properties

• Globularity: 0.0264781
• Sterimol/B1: 3.28257
• Sterimol/B2: 5.37638
• Sterimol/B3: 6.45662
• Sterimol/B4: 8.97285
• Sterimol/L: 32.4803

Surface and Volume Properties

• Accessible surface: 1079.82
• Positive charged surface: 609.378
• Negative charged surface: 470.445
• Volume: 615
• Hydrophobic surface: 1005.04
• Hydrophilic surface: 74.78

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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