PUBCHEM-ZINC04557178

MMsINC code: MMs03133821

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₁₁
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(Oc1ccccc1[N+](=O)[O-])C(O)=O
• InChI: InChI=1/C17H22N2O11/c1-8(21)18-13-10(22)6-17(16(25)26,30-15(13)14(24)11(23)7-20)29-12-5-3-2-4-9(12)19(27)28/h2-5,10-11,13-15,20,22-24H,6-7H2,1H3,(H,18,21)(H,25,26)/t10-,11+,13+,14+,15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=165.118 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.366 g/mol
• logS: -2.14031
• SlogP: -1.8769
• Reactive groups: 0

Topological Properties

• Globularity: 0.26475
• Sterimol/B1: 4.71083
• Sterimol/B2: 4.87824
• Sterimol/B3: 4.9611
• Sterimol/B4: 7.31165
• Sterimol/L: 14.9091

Surface and Volume Properties

• Accessible surface: 598.422
• Positive charged surface: 364.13
• Negative charged surface: 234.293
• Volume: 352.75
• Hydrophobic surface: 294.772
• Hydrophilic surface: 303.65

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0