PUBCHEM-ZINC03870372

MMsINC code: MMs03079521

• Type: Neutral
• Formula: C₃₁H₄₂N₄O₄
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)C(=O)NC(C(C)C)c1[nH]ccn1
• InChI: InChI=1/C31H42N4O4/c1-21(2)27(28-32-16-17-33-28)35-29(37)24(18-22-12-8-6-9-13-22)20-26(36)25(19-23-14-10-7-11-15-23)34-30(38)39-31(3,4)5/h6-17,21,24-27,36H,18-20H2,1-5H3,(H,32,33)(H,34,38)(H,35,37)/t24-,25+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=123.125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.701 g/mol
• logS: -5.34327
• SlogP: 5.06434
• Reactive groups: 0

Topological Properties

• Globularity: 0.0831696
• Sterimol/B1: 2.51984
• Sterimol/B2: 4.24065
• Sterimol/B3: 5.27665
• Sterimol/B4: 8.42627
• Sterimol/L: 20.4952

Surface and Volume Properties

• Accessible surface: 834.187
• Positive charged surface: 550.664
• Negative charged surface: 283.523
• Volume: 539.5
• Hydrophobic surface: 634.359
• Hydrophilic surface: 199.828

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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