CHEMSTAR-ZINC04042348

MMsINC code: MMs01088849

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₁₂
• SMILES: O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1Nc1cc([N+](=O)[O-])ccc1
• InChI: InChI=1/C18H26N2O12/c21-5-9-11(23)12(24)15(27)18(31-9)32-16-10(6-22)30-17(14(26)13(16)25)19-7-2-1-3-8(4-7)20(28)29/h1-4,9-19,21-27H,5-6H2/t9-,10-,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=187.429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.408 g/mol
• logS: -1.04085
• SlogP: -3.3692
• Reactive groups: 0

Topological Properties

• Globularity: 0.115563
• Sterimol/B1: 3.03026
• Sterimol/B2: 5.50042
• Sterimol/B3: 5.70116
• Sterimol/B4: 6.52397
• Sterimol/L: 17.6319

Surface and Volume Properties

• Accessible surface: 671.945
• Positive charged surface: 441.415
• Negative charged surface: 230.53
• Volume: 383.75
• Hydrophobic surface: 318.153
• Hydrophilic surface: 353.792

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• 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: 2
• Oprea's lead like rule: 0