PUBCHEM-ZINC05260434

MMsINC code: MMs03228659

• Type: Neutral
• Formula: C₂₂H₃₁N₃O₁₃
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OC1C(NC(=O)C)C(OC(CO)C1O)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C22H31N3O13/c1-9(28)23-15-19(32)17(30)13(7-26)36-21(15)38-20-16(24-10(2)29)22(37-14(8-27)18(20)31)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)/t13-,14+,15-,16-,17+,18-,19+,20+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=182.808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.498 g/mol
• logS: -2.05971
• SlogP: -3.1147
• Reactive groups: 0

Topological Properties

• Globularity: 0.174588
• Sterimol/B1: 2.22639
• Sterimol/B2: 5.24094
• Sterimol/B3: 5.64331
• Sterimol/B4: 10.7474
• Sterimol/L: 18.6986

Surface and Volume Properties

• Accessible surface: 774.716
• Positive charged surface: 506.854
• Negative charged surface: 267.862
• Volume: 461.5
• Hydrophobic surface: 445.127
• Hydrophilic surface: 329.589

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0