PUBCHEM-ZINC06302417

MMsINC code: MMs03667771

• Type: Neutral
• Formula: C₂₃H₃₃N₃O₅
• SMILES: O(C(=O)CCCC(=O)N(CC(=O)NCC(=O)Nc1cc(ccc1)C)C1CCCCC1)C
• InChI: InChI=1/C23H33N3O5/c1-17-8-6-9-18(14-17)25-20(27)15-24-21(28)16-26(19-10-4-3-5-11-19)22(29)12-7-13-23(30)31-2/h6,8-9,14,19H,3-5,7,10-13,15-16H2,1-2H3,(H,24,28)(H,25,27)

Potential Energy
Epot(MMFF94)=89.8971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.533 g/mol
• logS: -4.14496
• SlogP: 2.55432
• Reactive groups: 1

Topological Properties

• Globularity: 0.0381257
• Sterimol/B1: 3.50621
• Sterimol/B2: 4.22104
• Sterimol/B3: 4.29052
• Sterimol/B4: 9.74101
• Sterimol/L: 22.7796

Surface and Volume Properties

• Accessible surface: 780.792
• Positive charged surface: 566.964
• Negative charged surface: 213.829
• Volume: 429.25
• Hydrophobic surface: 628.751
• Hydrophilic surface: 152.041

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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