PUBCHEM-ZINC06230227

MMsINC code: MMs03625173

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₄
• SMILES: O(C)c1ccc(OC)cc1C(N1CCCC1C(O)=O)c1cccnc1
• InChI: InChI=1/C19H22N2O4/c1-24-14-7-8-17(25-2)15(11-14)18(13-5-3-9-20-12-13)21-10-4-6-16(21)19(22)23/h3,5,7-9,11-12,16,18H,4,6,10H2,1-2H3,(H,22,23)/t16-,18+/m1/s1

Potential Energy
Epot(MMFF94)=135.394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.395 g/mol
• logS: -2.41507
• SlogP: 2.8327
• Reactive groups: 0

Topological Properties

• Globularity: 0.276547
• Sterimol/B1: 3.39085
• Sterimol/B2: 4.38877
• Sterimol/B3: 5.85304
• Sterimol/B4: 6.79312
• Sterimol/L: 12.9643

Surface and Volume Properties

• Accessible surface: 554.508
• Positive charged surface: 436.127
• Negative charged surface: 118.381
• Volume: 325
• Hydrophobic surface: 472.342
• Hydrophilic surface: 82.166

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