PUBCHEM-ZINC06592352

MMsINC code: MMs03811117

• Type: Neutral
• Formula: C₂₃H₃₂N₂O₄
• SMILES: O=C1N(CCCC)C(=O)C2C1C(NC2(C(CC)C)C(O)=O)c1cc(ccc1C)C
• InChI: InChI=1/C23H32N2O4/c1-6-8-11-25-20(26)17-18(21(25)27)23(22(28)29,15(5)7-2)24-19(17)16-12-13(3)9-10-14(16)4/h9-10,12,15,17-19,24H,6-8,11H2,1-5H3,(H,28,29)/t15-,17-,18-,19-,23+/m0/s1

Potential Energy
Epot(MMFF94)=86.8783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.519 g/mol
• logS: -4.62376
• SlogP: 3.31404
• Reactive groups: 0

Topological Properties

• Globularity: 0.243735
• Sterimol/B1: 2.47247
• Sterimol/B2: 3.73359
• Sterimol/B3: 4.58132
• Sterimol/B4: 11.0919
• Sterimol/L: 13.9839

Surface and Volume Properties

• Accessible surface: 621.181
• Positive charged surface: 412.682
• Negative charged surface: 208.499
• Volume: 398.625
• Hydrophobic surface: 453.542
• Hydrophilic surface: 167.639

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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