PUBCHEM-ZINC06267371

MMsINC code: MMs03648459

• Type: Neutral
• Formula: C₂₄H₃₄N₂O₅
• SMILES: O1CCNC(=O)C(C\C=C\CCCC(Cc2ccccc2)C1=O)CC(=O)NC(CO)C
• InChI: InChI=1/C24H34N2O5/c1-18(17-27)26-22(28)16-20-11-7-2-3-8-12-21(15-19-9-5-4-6-10-19)24(30)31-14-13-25-23(20)29/h2,4-7,9-10,18,20-21,27H,3,8,11-17H2,1H3,(H,25,29)(H,26,28)/b7-2+/t18-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=85.3385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.545 g/mol
• logS: -3.14171
• SlogP: 2.13817
• Reactive groups: 0

Topological Properties

• Globularity: 0.110446
• Sterimol/B1: 4.30939
• Sterimol/B2: 5.02839
• Sterimol/B3: 5.53159
• Sterimol/B4: 6.08562
• Sterimol/L: 19.6667

Surface and Volume Properties

• Accessible surface: 711.462
• Positive charged surface: 516.583
• Negative charged surface: 194.879
• Volume: 428.875
• Hydrophobic surface: 556.589
• Hydrophilic surface: 154.873

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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