ANALYTICONDISCOVERY-ZINC04236697

MMsINC code: MMs00032568

• Type: Neutral
• Formula: C₂₃H₄₀N₂O₆
• SMILES: O(C(=O)NCCC)C1CCC2(C(CCC(O)C2CC(=O)N2CC(O)CC2)C1(CO)C)C
• InChI: InChI=1/C23H40N2O6/c1-4-10-24-21(30)31-19-7-9-22(2)16(12-20(29)25-11-8-15(27)13-25)17(28)5-6-18(22)23(19,3)14-26/h15-19,26-28H,4-14H2,1-3H3,(H,24,30)/t15-,16-,17-,18+,19-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=178.139 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.581 g/mol
• logS: -2.18747
• SlogP: 1.6603
• Reactive groups: 0

Topological Properties

• Globularity: 0.0558553
• Sterimol/B1: 2.63102
• Sterimol/B2: 3.16328
• Sterimol/B3: 4.71448
• Sterimol/B4: 8.33393
• Sterimol/L: 21.8682

Surface and Volume Properties

• Accessible surface: 723.716
• Positive charged surface: 570.121
• Negative charged surface: 153.595
• Volume: 427
• Hydrophobic surface: 480.903
• Hydrophilic surface: 242.813

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1