CHEMDIV-ZINC04778560

MMsINC code: MMs00953207

• Type: Neutral
• Formula: C₂₃H₃₄N₂O₄
• SMILES: O(C(=O)c1cc(NC(=O)C(NC(=O)C2CCC(CC2)C)CC(C)C)ccc1)CC
• InChI: InChI=1/C23H34N2O4/c1-5-29-23(28)18-7-6-8-19(14-18)24-22(27)20(13-15(2)3)25-21(26)17-11-9-16(4)10-12-17/h6-8,14-17,20H,5,9-13H2,1-4H3,(H,24,27)(H,25,26)/t16-,17+,20-/m0/s1

Potential Energy
Epot(MMFF94)=106.431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.535 g/mol
• logS: -6.39764
• SlogP: 4.159
• Reactive groups: 0

Topological Properties

• Globularity: 0.053319
• Sterimol/B1: 3.38852
• Sterimol/B2: 3.48341
• Sterimol/B3: 4.3283
• Sterimol/B4: 8.70748
• Sterimol/L: 18.4695

Surface and Volume Properties

• Accessible surface: 714.164
• Positive charged surface: 502.418
• Negative charged surface: 211.746
• Volume: 408.625
• Hydrophobic surface: 555.818
• Hydrophilic surface: 158.346

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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