PUBCHEM-ZINC06230525

MMsINC code: MMs03625463

• 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)=126.318 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: 0.203416
• Sterimol/B1: 3.84065
• Sterimol/B2: 4.91901
• Sterimol/B3: 5.4896
• Sterimol/B4: 6.57033
• Sterimol/L: 14.1716

Surface and Volume Properties

• Accessible surface: 561.866
• Positive charged surface: 411.567
• Negative charged surface: 150.299
• Volume: 318.5
• Hydrophobic surface: 486.761
• Hydrophilic surface: 75.105

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