FDA-ZINC08101101

MMsINC code: MMs01727611

• Type: Neutral
• Formula: C₄₂H₅₀Cl₄N₂O₄
• SMILES: ClCCN(CCCl)c1ccc(cc1)CC(OC1CCC2C3C(CCC12C)c1c(cc(OC(=O)Cc2ccc(N(CCCl)CCCl)cc2)cc1)CC3)=O
• InChI: InChI=1/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37+,38+,39+,42+/m1/s1

Potential Energy
Epot(MMFF94)=239.471 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 788.684 g/mol
• logS: -12.1119
• SlogP: 9.41321
• Reactive groups: 1

Topological Properties

• Globularity: 0.0442717
• Sterimol/B1: 5.17261
• Sterimol/B2: 5.33686
• Sterimol/B3: 6.68453
• Sterimol/B4: 7.67386
• Sterimol/L: 30.4798

Surface and Volume Properties

• Accessible surface: 1195.76
• Positive charged surface: 680.709
• Negative charged surface: 515.047
• Volume: 738.75
• Hydrophobic surface: 824.866
• Hydrophilic surface: 370.894

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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