 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC12C(C(N(C)C)C(=O)/C(=C(/O)\N)/C1=O)C(O)C1C(Cc3c(cccc3O)C1C )C2=O |
| InChI: | InChI=1/C22H26N2O7/c1-8-9-5-4-6-12(25)10(9)7-11-13(8)17(26)15-16(24(2)3)18(27)14(21(23)30)20(29)22(15,31)19(11)28/h4-6,8,11,13,15-17,25-26,30-31H,7,23H2,1-3H3/b21-14+/t8-,11-,13+,15-,16+,17-,22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=170.268 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.457 g/mol | logS: -2.38754 | SlogP: -0.61463 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.250067 | Sterimol/B1: 2.35901 | Sterimol/B2: 3.6659 | Sterimol/B3: 5.5798 | |||
| Sterimol/B4: 8.5019 | Sterimol/L: 14.1674 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.885 | Positive charged surface: 427.155 | Negative charged surface: 164.73 | Volume: 375.625 | |||
| Hydrophobic surface: 335.65 | Hydrophilic surface: 256.235 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
