NCID-ZINC05957290

MMsINC code: MMs02513759

• Type: Neutral
• Formula: C₂₂H₃₂N₄O₈
• SMILES: O(C(=O)CCC(NC(OCc1ccccc1)=O)C(=O)NC(CCC(OCC)=O)C(=O)NN)CC
• InChI: InChI=1/C22H32N4O8/c1-3-32-18(27)12-10-16(25-22(31)34-14-15-8-6-5-7-9-15)20(29)24-17(21(30)26-23)11-13-19(28)33-4-2/h5-9,16-17H,3-4,10-14,23H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=86.0256 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.518 g/mol
• logS: -3.67703
• SlogP: 0.7091
• Reactive groups: 1

Topological Properties

• Globularity: 0.057836
• Sterimol/B1: 2.53375
• Sterimol/B2: 5.6618
• Sterimol/B3: 6.21903
• Sterimol/B4: 10.8
• Sterimol/L: 21.1186

Surface and Volume Properties

• Accessible surface: 864.706
• Positive charged surface: 578.6
• Negative charged surface: 286.106
• Volume: 450.125
• Hydrophobic surface: 535.89
• Hydrophilic surface: 328.816

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0