ANALYTICONDISCOVERY-ZINC04236566

MMsINC code: MMs00032447

• Type: Neutral
• Formula: C₂₃H₃₈N₂O₅
• SMILES: O(C(=O)NCC=C)C1CCC2(C(CCC(O)C2CC(=O)N2CCCC2)C1(CO)C)C
• InChI: InChI=1/C23H38N2O5/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/h4,16-19,26-27H,1,5-15H2,2-3H3,(H,24,29)/t16-,17-,18+,19-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=167.34 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.566 g/mol
• logS: -2.55903
• SlogP: 2.4655
• Reactive groups: 0

Topological Properties

• Globularity: 0.0642921
• Sterimol/B1: 2.78547
• Sterimol/B2: 4.86895
• Sterimol/B3: 5.03521
• Sterimol/B4: 5.99812
• Sterimol/L: 20.994

Surface and Volume Properties

• Accessible surface: 702.223
• Positive charged surface: 530.107
• Negative charged surface: 172.116
• Volume: 413.5
• Hydrophobic surface: 474.645
• Hydrophilic surface: 227.578

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