ENAMINE-ZINC03069690

MMsINC code: MMs01289556

• Type: Ionized
• Formula: C₂₆H₂₇N₂O₅-
• SMILES: O1c2c(cc(CCCCCC)c(O)c2)C(=O)C(c2nc3c(n2C)cccc3)=C1CCC(=O)[O-]
• InChI: InChI=1/C26H28N2O5/c1-3-4-5-6-9-16-14-17-22(15-20(16)29)33-21(12-13-23(30)31)24(25(17)32)26-27-18-10-7-8-11-19(18)28(26)2/h7-8,10-11,14-15,29H,3-6,9,12-13H2,1-2H3,(H,30,31)/p-1

Potential Energy
Epot(MMFF94)=61.1185 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.511 g/mol
• logS: -7.09836
• SlogP: 4.27737
• Reactive groups: 1

Topological Properties

• Globularity: 0.0397729
• Sterimol/B1: 2.75397
• Sterimol/B2: 4.11957
• Sterimol/B3: 4.6175
• Sterimol/B4: 8.00794
• Sterimol/L: 21.4891

Surface and Volume Properties

• Accessible surface: 768.671
• Positive charged surface: 486.217
• Negative charged surface: 282.454
• Volume: 434.875
• Hydrophobic surface: 575.954
• Hydrophilic surface: 192.717

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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