CHEMBRIDGE-ZINC01650496

MMsINC code: MMs00694857

• Type: Neutral
• Formula: C₂₁H₂₀N₂O₆
• SMILES: OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1)CCC(O)=O
• InChI: InChI=1/C21H20N2O6/c24-18(25)12-11-16(21(28)29)22-20(27)17(13-14-7-3-1-4-8-14)23-19(26)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2,(H,22,27)(H,23,26)(H,24,25)(H,28,29)/b17-13-/t16-/m0/s1

Potential Energy
Epot(MMFF94)=120.688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.399 g/mol
• logS: -4.11822
• SlogP: 1.8917
• Reactive groups: 0

Topological Properties

• Globularity: 0.133234
• Sterimol/B1: 2.95623
• Sterimol/B2: 4.77805
• Sterimol/B3: 5.00486
• Sterimol/B4: 9.7453
• Sterimol/L: 16.5935

Surface and Volume Properties

• Accessible surface: 670.325
• Positive charged surface: 359.831
• Negative charged surface: 310.495
• Volume: 362.125
• Hydrophobic surface: 432.857
• Hydrophilic surface: 237.468

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1