PUBCHEM-ZINC06387806

MMsINC code: MMs03700958

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₃
• SMILES: O(CC)c1ccccc1C(N1CCCC1C(O)=O)c1ncccc1
• InChI: InChI=1/C19H22N2O3/c1-2-24-17-11-4-3-8-14(17)18(15-9-5-6-12-20-15)21-13-7-10-16(21)19(22)23/h3-6,8-9,11-12,16,18H,2,7,10,13H2,1H3,(H,22,23)/t16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=129.988 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.396 g/mol
• logS: -2.84482
• SlogP: 3.2142
• Reactive groups: 0

Topological Properties

• Globularity: 0.354058
• Sterimol/B1: 2.37773
• Sterimol/B2: 4.99277
• Sterimol/B3: 6.16964
• Sterimol/B4: 6.84633
• Sterimol/L: 12.6421

Surface and Volume Properties

• Accessible surface: 544.74
• Positive charged surface: 384.597
• Negative charged surface: 160.144
• Volume: 318.625
• Hydrophobic surface: 464.342
• Hydrophilic surface: 80.398

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