PUBCHEM-ZINC06032003

MMsINC code: MMs03504679

• Type: Neutral
• Formula: C₂₀H₂₈N₂O₇
• SMILES: O(CC1CC(CCC1C(O)(C(O)=O)C)C(O)(C(O)=O)C)c1cc(ccc1)C(N)=N
• InChI: InChI=1/C20H28N2O7/c1-19(27,17(23)24)13-6-7-15(20(2,28)18(25)26)12(8-13)10-29-14-5-3-4-11(9-14)16(21)22/h3-5,9,12-13,15,27-28H,6-8,10H2,1-2H3,(H3,21,22)(H,23,24)(H,25,26)/t12-,13+,15-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=193.97 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.451 g/mol
• logS: -3.1123
• SlogP: 1.05317
• Reactive groups: 0

Topological Properties

• Globularity: 0.081411
• Sterimol/B1: 3.44467
• Sterimol/B2: 3.6337
• Sterimol/B3: 4.06257
• Sterimol/B4: 8.21602
• Sterimol/L: 16.1614

Surface and Volume Properties

• Accessible surface: 620.588
• Positive charged surface: 384.961
• Negative charged surface: 235.627
• Volume: 367.125
• Hydrophobic surface: 295.715
• Hydrophilic surface: 324.873

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0