PUBCHEM-ZINC06043682

MMsINC code: MMs03510134

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₄
• SMILES: O(C)c1cccc(OC)c1C(N1CCCC1C(O)=O)c1ncccc1
• InChI: InChI=1/C19H22N2O4/c1-24-15-9-5-10-16(25-2)17(15)18(13-7-3-4-11-20-13)21-12-6-8-14(21)19(22)23/h3-5,7,9-11,14,18H,6,8,12H2,1-2H3,(H,22,23)/t14-,18-/m1/s1

Potential Energy
Epot(MMFF94)=131.5 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: 0.541994
• Sterimol/B1: 2.44189
• Sterimol/B2: 5.01697
• Sterimol/B3: 6.57091
• Sterimol/B4: 7.89757
• Sterimol/L: 12.1693

Surface and Volume Properties

• Accessible surface: 560.491
• Positive charged surface: 420.858
• Negative charged surface: 139.633
• Volume: 329.5
• Hydrophobic surface: 494.751
• Hydrophilic surface: 65.74

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