 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)C(O)CO |
| InChI: | InChI=1/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15-17,22,29-31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15+,16+,17+,22+,27+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=113.091 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 546.549 g/mol | logS: -3.27132 | SlogP: -0.82823 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0806672 | Sterimol/B1: 2.38935 | Sterimol/B2: 4.14315 | Sterimol/B3: 6.12 | |||
| Sterimol/B4: 10.1982 | Sterimol/L: 17.5089 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.415 | Positive charged surface: 567.38 | Negative charged surface: 204.035 | Volume: 475.625 | |||
| Hydrophobic surface: 466.331 | Hydrophilic surface: 305.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
