PUBCHEM-ZINC06795764

MMsINC code: MMs03863154

• Type: Neutral
• Formula: C₂₂H₃₀N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C\CCC1=O)CC(=O)NC(Cc1ccccc1)CO)C
• InChI: InChI=1/C22H30N2O5/c1-16-15-29-21(27)11-7-3-6-10-18(22(28)23-16)13-20(26)24-19(14-25)12-17-8-4-2-5-9-17/h2-6,8-9,16,18-19,25H,7,10-15H2,1H3,(H,23,28)(H,24,26)/b6-3+/t16-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=61.229 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.491 g/mol
• logS: -2.23671
• SlogP: 1.50047
• Reactive groups: 0

Topological Properties

• Globularity: 0.184459
• Sterimol/B1: 2.50033
• Sterimol/B2: 2.63171
• Sterimol/B3: 7.4005
• Sterimol/B4: 7.75829
• Sterimol/L: 15.4536

Surface and Volume Properties

• Accessible surface: 661.749
• Positive charged surface: 464.961
• Negative charged surface: 196.788
• Volume: 396.125
• Hydrophobic surface: 512.718
• Hydrophilic surface: 149.031

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