PUBCHEM-ZINC06026677

MMsINC code: MMs03501581

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₄
• SMILES: O(CC)c1cc(ccc1OCC)C(N1CCCC1C(O)=O)c1cccnc1
• InChI: InChI=1/C21H26N2O4/c1-3-26-18-10-9-15(13-19(18)27-4-2)20(16-7-5-11-22-14-16)23-12-6-8-17(23)21(24)25/h5,7,9-11,13-14,17,20H,3-4,6,8,12H2,1-2H3,(H,24,25)/t17-,20-/m1/s1

Potential Energy
Epot(MMFF94)=128.184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.449 g/mol
• logS: -3.06949
• SlogP: 3.6129
• Reactive groups: 0

Topological Properties

• Globularity: 0.280284
• Sterimol/B1: 3.16201
• Sterimol/B2: 4.85686
• Sterimol/B3: 5.91015
• Sterimol/B4: 7.83188
• Sterimol/L: 14.5925

Surface and Volume Properties

• Accessible surface: 632.291
• Positive charged surface: 471.49
• Negative charged surface: 160.801
• Volume: 361.875
• Hydrophobic surface: 500.513
• Hydrophilic surface: 131.778

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