CHEMBRIDGE-ZINC03108178

MMsINC code: MMs00752408

• Type: Neutral
• Formula: C₃₁H₄₂N₂O₄
• SMILES: O(CC)c1ccc(cc1)C(=O)NC1CCC(CC1)CC1CCC(NC(=O)c2ccc(OCC)cc2)CC1
• InChI: InChI=1/C31H42N2O4/c1-3-36-28-17-9-24(10-18-28)30(34)32-26-13-5-22(6-14-26)21-23-7-15-27(16-8-23)33-31(35)25-11-19-29(20-12-25)37-4-2/h9-12,17-20,22-23,26-27H,3-8,13-16,21H2,1-2H3,(H,32,34)(H,33,35)/t22-,23-,26-,27+

Potential Energy
Epot(MMFF94)=102.907 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.687 g/mol
• logS: -7.43328
• SlogP: 6.1515
• Reactive groups: 0

Topological Properties

• Globularity: 0.0590159
• Sterimol/B1: 2.25281
• Sterimol/B2: 3.78831
• Sterimol/B3: 5.66489
• Sterimol/B4: 10.7433
• Sterimol/L: 26.8667

Surface and Volume Properties

• Accessible surface: 915.206
• Positive charged surface: 626.151
• Negative charged surface: 289.055
• Volume: 519.75
• Hydrophobic surface: 784.879
• Hydrophilic surface: 130.327

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0