PUBCHEM-ZINC06795456

MMsINC code: MMs03862947

• Type: Neutral
• Formula: C₁₉H₃₂N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C\CCC1=O)CC(=O)NC(CO)C)C(C)(C)C
• InChI: InChI=1/C19H32N2O5/c1-13(11-22)20-16(23)10-14-8-6-5-7-9-17(24)26-12-15(19(2,3)4)21-18(14)25/h5-6,13-15,22H,7-12H2,1-4H3,(H,20,23)(H,21,25)/b6-5+/t13-,14+,15-/m1/s1

Potential Energy
Epot(MMFF94)=72.244 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.474 g/mol
• logS: -1.33986
• SlogP: 1.3039
• Reactive groups: 0

Topological Properties

• Globularity: 0.146113
• Sterimol/B1: 3.66608
• Sterimol/B2: 3.69045
• Sterimol/B3: 4.94227
• Sterimol/B4: 8.57108
• Sterimol/L: 15.3241

Surface and Volume Properties

• Accessible surface: 618.151
• Positive charged surface: 444.279
• Negative charged surface: 173.872
• Volume: 367.375
• Hydrophobic surface: 410.811
• Hydrophilic surface: 207.34

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