COMGENEX-ZINC04892108

MMsINC code: MMs01166385

• Type: Neutral
• Formula: C₂₅H₃₈N₂O₄
• SMILES: O(C(C)C)C(=O)C(NC(=O)C(NC(=O)CCC1CCCC1)C(C)C)Cc1ccccc1
• InChI: InChI=1/C25H38N2O4/c1-17(2)23(27-22(28)15-14-19-10-8-9-11-19)24(29)26-21(25(30)31-18(3)4)16-20-12-6-5-7-13-20/h5-7,12-13,17-19,21,23H,8-11,14-16H2,1-4H3,(H,26,29)(H,27,28)/t21-,23+/m0/s1

Potential Energy
Epot(MMFF94)=87.9124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.589 g/mol
• logS: -6.24158
• SlogP: 3.77667
• Reactive groups: 0

Topological Properties

• Globularity: 0.0593376
• Sterimol/B1: 2.79496
• Sterimol/B2: 3.71906
• Sterimol/B3: 4.50576
• Sterimol/B4: 10.5214
• Sterimol/L: 18.6839

Surface and Volume Properties

• Accessible surface: 778.395
• Positive charged surface: 551.054
• Negative charged surface: 227.341
• Volume: 452
• Hydrophobic surface: 638.983
• Hydrophilic surface: 139.412

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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