PUBCHEM-ZINC06016198

MMsINC code: MMs03491971

• Type: Neutral
• Formula: C₂₂H₂₉NO₄
• SMILES: O=C1CC(C\C(=N\CCCCCC(O)=O)\C1C(=O)Cc1ccccc1)(C)C
• InChI: InChI=1/C22H29NO4/c1-22(2)14-17(23-12-8-4-7-11-20(26)27)21(19(25)15-22)18(24)13-16-9-5-3-6-10-16/h3,5-6,9-10,21H,4,7-8,11-15H2,1-2H3,(H,26,27)/b23-17-/t21-/m0/s1

Potential Energy
Epot(MMFF94)=64.4583 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.477 g/mol
• logS: -3.89317
• SlogP: 3.88947
• Reactive groups: 1

Topological Properties

• Globularity: 0.0831765
• Sterimol/B1: 2.16346
• Sterimol/B2: 3.29919
• Sterimol/B3: 4.72241
• Sterimol/B4: 10.673
• Sterimol/L: 18.3856

Surface and Volume Properties

• Accessible surface: 675.848
• Positive charged surface: 430.234
• Negative charged surface: 245.614
• Volume: 376.75
• Hydrophobic surface: 491.291
• Hydrophilic surface: 184.557

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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