SIAL-ZINC04534319

MMsINC code: MMs03919177

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)C(O)=O
• InChI: InChI=1/C23H28N2O6/c1-23(2,3)31-22(30)25-18(13-15-7-5-4-6-8-15)20(27)24-19(21(28)29)14-16-9-11-17(26)12-10-16/h4-12,18-19,26H,13-14H2,1-3H3,(H,24,27)(H,25,30)(H,28,29)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=106.526 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.485 g/mol
• logS: -4.28676
• SlogP: 2.64004
• Reactive groups: 0

Topological Properties

• Globularity: 0.110323
• Sterimol/B1: 3.82552
• Sterimol/B2: 4.93985
• Sterimol/B3: 5.26883
• Sterimol/B4: 6.91017
• Sterimol/L: 16.076

Surface and Volume Properties

• Accessible surface: 687.231
• Positive charged surface: 427.306
• Negative charged surface: 259.925
• Volume: 406.625
• Hydrophobic surface: 445.532
• Hydrophilic surface: 241.699

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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