PUBCHEM-ZINC04823633

MMsINC code: MMs03175515

• Type: Neutral
• Formula: C₂₀H₂₂N₆O₆
• SMILES: O1C(CCOC(=O)c2ccccc2)C(O)C(O)C1n1c2nc(nc(N)c2nc1)NC(=O)C
• InChI: InChI=1/C20H22N6O6/c1-10(27)23-20-24-16(21)13-17(25-20)26(9-22-13)18-15(29)14(28)12(32-18)7-8-31-19(30)11-5-3-2-4-6-11/h2-6,9,12,14-15,18,28-29H,7-8H2,1H3,(H3,21,23,24,25,27)/t12-,14+,15+,18-/m0/s1

Potential Energy
Epot(MMFF94)=99.4348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.432 g/mol
• logS: -4.35425
• SlogP: 0.3287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0608008
• Sterimol/B1: 2.53992
• Sterimol/B2: 4.51417
• Sterimol/B3: 5.74236
• Sterimol/B4: 5.91996
• Sterimol/L: 23.1581

Surface and Volume Properties

• Accessible surface: 731.191
• Positive charged surface: 509.227
• Negative charged surface: 221.964
• Volume: 390.125
• Hydrophobic surface: 444.438
• Hydrophilic surface: 286.753

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1