NCID-ZINC04915437

MMsINC code: MMs02415705

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=65.8066 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: 0.0869433
• Sterimol/B1: 3.09711
• Sterimol/B2: 5.67569
• Sterimol/B3: 6.25807
• Sterimol/B4: 7.14096
• Sterimol/L: 18.1542

Surface and Volume Properties

• Accessible surface: 726.61
• Positive charged surface: 431.774
• Negative charged surface: 294.836
• Volume: 403.25
• Hydrophobic surface: 419.504
• Hydrophilic surface: 307.106

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