ENAMINE-ZINC03500214

MMsINC code: MMs01476385

• Type: Neutral
• Formula: C₂₄H₂₆N₂O₅
• SMILES: O=C1N(CCCC)C(=O)c2c1cc(cc2)C(OCC(=O)NCCCc1ccccc1)=O
• InChI: InChI=1/C24H26N2O5/c1-2-3-14-26-22(28)19-12-11-18(15-20(19)23(26)29)24(30)31-16-21(27)25-13-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-12,15H,2-3,7,10,13-14,16H2,1H3,(H,25,27)

Potential Energy
Epot(MMFF94)=59.8158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.481 g/mol
• logS: -5.56437
• SlogP: 2.98847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0194306
• Sterimol/B1: 2.3125
• Sterimol/B2: 2.65849
• Sterimol/B3: 4.98015
• Sterimol/B4: 5.21051
• Sterimol/L: 27.2289

Surface and Volume Properties

• Accessible surface: 772.805
• Positive charged surface: 492.462
• Negative charged surface: 280.343
• Volume: 409.125
• Hydrophobic surface: 578.666
• Hydrophilic surface: 194.139

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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