COMGENEX-ZINC04883525

MMsINC code: MMs01166134

• Type: Neutral
• Formula: C₂₄H₃₆N₂O₄
• SMILES: O(C(C)C)C(=O)C(NC(=O)C(NC(=O)C1CCCCC1)C(C)C)Cc1ccccc1
• InChI: InChI=1/C24H36N2O4/c1-16(2)21(26-22(27)19-13-9-6-10-14-19)23(28)25-20(24(29)30-17(3)4)15-18-11-7-5-8-12-18/h5,7-8,11-12,16-17,19-21H,6,9-10,13-15H2,1-4H3,(H,25,28)(H,26,27)/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=87.7078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.562 g/mol
• logS: -5.41291
• SlogP: 3.38657
• Reactive groups: 0

Topological Properties

• Globularity: 0.068699
• Sterimol/B1: 3.66676
• Sterimol/B2: 4.06227
• Sterimol/B3: 4.12096
• Sterimol/B4: 10.2296
• Sterimol/L: 16.9604

Surface and Volume Properties

• Accessible surface: 722.056
• Positive charged surface: 500.789
• Negative charged surface: 221.267
• Volume: 428.375
• Hydrophobic surface: 584.413
• Hydrophilic surface: 137.643

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