PUBCHEM-ZINC06930694

MMsINC code: MMs03905410

• Type: Neutral
• Formula: C₂₃H₃₂N₂O₅
• SMILES: O1C(CNC(=O)C(C\C=C\CCCC1=O)CC(=O)NC(Cc1ccccc1)CO)C
• InChI: InChI=1/C23H32N2O5/c1-17-15-24-23(29)19(11-7-2-3-8-12-22(28)30-17)14-21(27)25-20(16-26)13-18-9-5-4-6-10-18/h2,4-7,9-10,17,19-20,26H,3,8,11-16H2,1H3,(H,24,29)(H,25,27)/b7-2+/t17-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=97.8898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.518 g/mol
• logS: -2.75193
• SlogP: 1.89057
• Reactive groups: 0

Topological Properties

• Globularity: 0.158223
• Sterimol/B1: 2.50639
• Sterimol/B2: 4.2712
• Sterimol/B3: 6.95945
• Sterimol/B4: 7.41523
• Sterimol/L: 15.0472

Surface and Volume Properties

• Accessible surface: 657.72
• Positive charged surface: 454.179
• Negative charged surface: 203.541
• Volume: 408.625
• Hydrophobic surface: 479.561
• Hydrophilic surface: 178.159

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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