ANALYTICONDISCOVERY-ZINC04236680

MMsINC code: MMs00032551

• Type: Neutral
• Formula: C₂₃H₄₀N₂O₅
• SMILES: O(C(=O)NCCC)C1CCC2(C(CCC(O)C2CC(=O)N2CCCC2)C1(CO)C)C
• InChI: InChI=1/C23H40N2O5/c1-4-11-24-21(29)30-19-9-10-22(2)16(14-20(28)25-12-5-6-13-25)17(27)7-8-18(22)23(19,3)15-26/h16-19,26-27H,4-15H2,1-3H3,(H,24,29)/t16-,17-,18-,19-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=162.728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.582 g/mol
• logS: -2.59178
• SlogP: 2.6895
• Reactive groups: 0

Topological Properties

• Globularity: 0.0643723
• Sterimol/B1: 3.6708
• Sterimol/B2: 4.29036
• Sterimol/B3: 4.64581
• Sterimol/B4: 5.33196
• Sterimol/L: 22.036

Surface and Volume Properties

• Accessible surface: 702.493
• Positive charged surface: 555.868
• Negative charged surface: 146.625
• Volume: 422
• Hydrophobic surface: 510.943
• Hydrophilic surface: 191.55

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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