SIAL-ZINC04764643

MMsINC code: MMs03924885

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)N1CCCC1C(OC)=O
• InChI: InChI=1/C18H24N2O6/c1-12(21)15(16(22)20-10-6-9-14(20)17(23)25-2)19-18(24)26-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,21H,6,9-11H2,1-2H3,(H,19,24)/t12-,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=77.7756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.398 g/mol
• logS: -2.75963
• SlogP: 1.0926
• Reactive groups: 0

Topological Properties

• Globularity: 0.105328
• Sterimol/B1: 2.12627
• Sterimol/B2: 2.38542
• Sterimol/B3: 6.28468
• Sterimol/B4: 7.14244
• Sterimol/L: 18.5226

Surface and Volume Properties

• Accessible surface: 637.546
• Positive charged surface: 439.41
• Negative charged surface: 198.136
• Volume: 344.5
• Hydrophobic surface: 490.238
• Hydrophilic surface: 147.308

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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