NCID-ZINC05706625

MMsINC code: MMs02487349

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CCC)C(O)=O
• InChI: InChI=1/C22H26N2O6/c1-2-6-18(24-22(29)30-14-16-7-4-3-5-8-16)20(26)23-19(21(27)28)13-15-9-11-17(25)12-10-15/h3-5,7-12,18-19,25H,2,6,13-14H2,1H3,(H,23,26)(H,24,29)(H,27,28)/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=70.7243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.458 g/mol
• logS: -4.28786
• SlogP: 2.86557
• Reactive groups: 0

Topological Properties

• Globularity: 0.128562
• Sterimol/B1: 2.0774
• Sterimol/B2: 2.47313
• Sterimol/B3: 7.40751
• Sterimol/B4: 10.0893
• Sterimol/L: 17.6441

Surface and Volume Properties

• Accessible surface: 730.185
• Positive charged surface: 451.467
• Negative charged surface: 278.719
• Volume: 397.625
• Hydrophobic surface: 493.785
• Hydrophilic surface: 236.4

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