PUBCHEM-ZINC06230569

MMsINC code: MMs03625506

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₃
• SMILES: O(C)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1ncccc1
• InChI: InChI=1/C19H22N2O3/c1-24-15-10-8-14(9-11-15)18(16-6-2-4-12-20-16)21-13-5-3-7-17(21)19(22)23/h2,4,6,8-12,17-18H,3,5,7,13H2,1H3,(H,22,23)/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=119.543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.396 g/mol
• logS: -2.71938
• SlogP: 3.2142
• Reactive groups: 0

Topological Properties

• Globularity: 0.288561
• Sterimol/B1: 3.91814
• Sterimol/B2: 4.087
• Sterimol/B3: 5.61383
• Sterimol/B4: 7.02766
• Sterimol/L: 13.6529

Surface and Volume Properties

• Accessible surface: 567.459
• Positive charged surface: 396.726
• Negative charged surface: 170.733
• Volume: 319.125
• Hydrophobic surface: 479.4
• Hydrophilic surface: 88.059

Pharmacophoric Properties

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