PUBCHEM-ZINC06043667

MMsINC code: MMs03510116

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₄
• SMILES: O(C)c1c(cccc1OC)C(N1CCCC1C(O)=O)c1ncccc1
• InChI: InChI=1/C19H22N2O4/c1-24-16-10-5-7-13(18(16)25-2)17(14-8-3-4-11-20-14)21-12-6-9-15(21)19(22)23/h3-5,7-8,10-11,15,17H,6,9,12H2,1-2H3,(H,22,23)/t15-,17+/m1/s1

Potential Energy
Epot(MMFF94)=164.845 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.395 g/mol
• logS: -2.56799
• SlogP: 2.8327
• Reactive groups: 0

Topological Properties

• Globularity: 0.374249
• Sterimol/B1: 3.50803
• Sterimol/B2: 5.80858
• Sterimol/B3: 5.95707
• Sterimol/B4: 5.96999
• Sterimol/L: 12.6369

Surface and Volume Properties

• Accessible surface: 544.108
• Positive charged surface: 411.478
• Negative charged surface: 132.63
• Volume: 326.25
• Hydrophobic surface: 480.64
• Hydrophilic surface: 63.468

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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