PUBCHEM-ZINC06247941

MMsINC code: MMs03637603

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₃
• SMILES: O(C)c1ccc(cc1)C(N1CCCC1C(O)=O)c1cccnc1
• InChI: InChI=1/C18H20N2O3/c1-23-15-8-6-13(7-9-15)17(14-4-2-10-19-12-14)20-11-3-5-16(20)18(21)22/h2,4,6-10,12,16-17H,3,5,11H2,1H3,(H,21,22)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=96.7409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.369 g/mol
• logS: -2.36469
• SlogP: 2.8241
• Reactive groups: 0

Topological Properties

• Globularity: 0.163519
• Sterimol/B1: 2.83706
• Sterimol/B2: 4.96285
• Sterimol/B3: 5.78866
• Sterimol/B4: 5.95887
• Sterimol/L: 14.7241

Surface and Volume Properties

• Accessible surface: 532.627
• Positive charged surface: 389.528
• Negative charged surface: 143.099
• Volume: 304.125
• Hydrophobic surface: 442.196
• Hydrophilic surface: 90.431

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