AURORAFEINCHEMIE-ZINC04062055

MMsINC code: MMs00464971

• Type: Neutral
• Formula: C₂₃H₃₀N₂O₄
• SMILES: o1cccc1CNC(=O)CN1CCC2(O)C(CCCC2)C1c1ccc(OC)cc1
• InChI: InChI=1/C23H30N2O4/c1-28-18-9-7-17(8-10-18)22-20-6-2-3-11-23(20,27)12-13-25(22)16-21(26)24-15-19-5-4-14-29-19/h4-5,7-10,14,20,22,27H,2-3,6,11-13,15-16H2,1H3,(H,24,26)/t20-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=110.552 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.503 g/mol
• logS: -4.49252
• SlogP: 3.6346
• Reactive groups: 0

Topological Properties

• Globularity: 0.105539
• Sterimol/B1: 2.55092
• Sterimol/B2: 3.17306
• Sterimol/B3: 4.47591
• Sterimol/B4: 11.1266
• Sterimol/L: 16.6061

Surface and Volume Properties

• Accessible surface: 676.833
• Positive charged surface: 472.622
• Negative charged surface: 204.21
• Volume: 390.625
• Hydrophobic surface: 574.154
• Hydrophilic surface: 102.679

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1