SIAL-ZINC04535688

MMsINC code: MMs03919229

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C20H22N2O5/c1-14(19(24)25)21-18(23)17(12-15-8-4-2-5-9-15)22-20(26)27-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,21,23)(H,22,26)(H,24,25)/t14-,17+/m0/s1

Potential Energy
Epot(MMFF94)=68.3389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.405 g/mol
• logS: -3.93282
• SlogP: 2.37977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0677406
• Sterimol/B1: 2.09607
• Sterimol/B2: 3.3524
• Sterimol/B3: 4.95542
• Sterimol/B4: 8.13174
• Sterimol/L: 18.4181

Surface and Volume Properties

• Accessible surface: 643.071
• Positive charged surface: 381.675
• Negative charged surface: 261.395
• Volume: 353.75
• Hydrophobic surface: 453.105
• Hydrophilic surface: 189.966

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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