NCID-ZINC05615520

MMsINC code: MMs02480627

• Type: Neutral
• Formula: C₂₀H₃₂Cl₂N₂O₆
• SMILES: ClCCN(CCCl)c1ccc(cc1)CCCC(=O)NCC(O)C(O)C(O)C(O)CO
• InChI: InChI=1/C20H32Cl2N2O6/c21-8-10-24(11-9-22)15-6-4-14(5-7-15)2-1-3-18(28)23-12-16(26)19(29)20(30)17(27)13-25/h4-7,16-17,19-20,25-27,29-30H,1-3,8-13H2,(H,23,28)/t16-,17-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=123.328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.39 g/mol
• logS: -2.43489
• SlogP: -0.15463
• Reactive groups: 1

Topological Properties

• Globularity: 0.0301642
• Sterimol/B1: 2.85349
• Sterimol/B2: 4.01388
• Sterimol/B3: 4.10698
• Sterimol/B4: 7.86746
• Sterimol/L: 24.9305

Surface and Volume Properties

• Accessible surface: 794.462
• Positive charged surface: 487.405
• Negative charged surface: 307.057
• Volume: 429.25
• Hydrophobic surface: 401.073
• Hydrophilic surface: 393.389

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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