PUBCHEM-ZINC06505442

MMsINC code: MMs03774549

• Type: Neutral
• Formula: C₁₈H₁₈N₂O₈
• SMILES: Oc1cc(ccc1O)CC(N\C=C/C=1CC(N=C(C=1)C(O)=O)C(O)=O)C(O)=O
• InChI: InChI=1/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,19,21-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b4-3+/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=128.042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.348 g/mol
• logS: -1.69533
• SlogP: 0.50567
• Reactive groups: 0

Topological Properties

• Globularity: 0.183084
• Sterimol/B1: 3.24223
• Sterimol/B2: 4.61412
• Sterimol/B3: 6.98105
• Sterimol/B4: 7.53373
• Sterimol/L: 16.2475

Surface and Volume Properties

• Accessible surface: 653.872
• Positive charged surface: 382.46
• Negative charged surface: 271.412
• Volume: 333.375
• Hydrophobic surface: 248.048
• Hydrophilic surface: 405.824

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• 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