ANALYTICONDISCOVERY-ZINC04236628

MMsINC code: MMs00032505

• Type: Neutral
• Formula: C₂₃H₄₀N₂O₆
• SMILES: O(C(=O)NC(C)C)C1CCC2(C(CCC(O)C2CC(=O)N2CC(O)CC2)C1(CO)C)C
• InChI: InChI=1/C23H40N2O6/c1-14(2)24-21(30)31-19-7-9-22(3)16(11-20(29)25-10-8-15(27)12-25)17(28)5-6-18(22)23(19,4)13-26/h14-19,26-28H,5-13H2,1-4H3,(H,24,30)/t15-,16-,17-,18-,19-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=177.746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.581 g/mol
• logS: -2.31291
• SlogP: 1.6587
• Reactive groups: 0

Topological Properties

• Globularity: 0.0719004
• Sterimol/B1: 3.53222
• Sterimol/B2: 3.66324
• Sterimol/B3: 4.65265
• Sterimol/B4: 5.8756
• Sterimol/L: 21.3709

Surface and Volume Properties

• Accessible surface: 710.744
• Positive charged surface: 549.746
• Negative charged surface: 160.998
• Volume: 424.75
• Hydrophobic surface: 454.363
• Hydrophilic surface: 256.381

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