NCID-ZINC04915431

MMsINC code: MMs02415703

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₈
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CCC(O)=O)C(O)=O
• InChI: InChI=1/C22H24N2O8/c25-16-8-6-14(7-9-16)12-18(21(29)30)23-20(28)17(10-11-19(26)27)24-22(31)32-13-15-4-2-1-3-5-15/h1-9,17-18,25H,10-13H2,(H,23,28)(H,24,31)(H,26,27)(H,29,30)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=66.0417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.44 g/mol
• logS: -3.32319
• SlogP: 1.93027
• Reactive groups: 0

Topological Properties

• Globularity: 0.133344
• Sterimol/B1: 4.08288
• Sterimol/B2: 4.3238
• Sterimol/B3: 5.84877
• Sterimol/B4: 8.66711
• Sterimol/L: 17.6432

Surface and Volume Properties

• Accessible surface: 747.565
• Positive charged surface: 440.396
• Negative charged surface: 307.17
• Volume: 401.375
• Hydrophobic surface: 434.698
• Hydrophilic surface: 312.867

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0