PUBCHEM-ZINC06394353

MMsINC code: MMs03704886

• Type: Neutral
• Formula: C₂₃H₃₂N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C\CCC1=O)CC(=O)NC(Cc1ccccc1)CO)(C)C
• InChI: InChI=1/C23H32N2O5/c1-23(2)16-30-21(28)12-8-4-7-11-18(22(29)25-23)14-20(27)24-19(15-26)13-17-9-5-3-6-10-17/h3-7,9-10,18-19,26H,8,11-16H2,1-2H3,(H,24,27)(H,25,29)/b7-4+/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=93.1506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.518 g/mol
• logS: -2.56392
• SlogP: 1.89057
• Reactive groups: 0

Topological Properties

• Globularity: 0.1271
• Sterimol/B1: 2.58588
• Sterimol/B2: 3.18485
• Sterimol/B3: 6.03001
• Sterimol/B4: 8.78004
• Sterimol/L: 15.2045

Surface and Volume Properties

• Accessible surface: 681.894
• Positive charged surface: 475
• Negative charged surface: 206.894
• Volume: 413.25
• Hydrophobic surface: 517.132
• Hydrophilic surface: 164.762

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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