 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C)C(O)C(O)C(O)C1OCC1COC(OC2=C(Oc3c(C2=O)c(O)cc(O)c3)c2cc (O)c(O)cc2)(O)C([O-])C1O |
| InChI: | InChI=1/C27H29O16/c1-9-18(32)21(35)22(36)26(41-9)39-7-11-8-40-27(38,25(37)19(11)33)43-24-20(34)17-15(31)5-12(28)6-16(17)42-23(24)10-2-3-13(29)14(30)4-10/h2-6,9,11,18-19,21-22,25-26,28-33,35-36,38H,7-8H2,1H3/q-1/t9-,11-,18-,19-,21+,22+,25-,26-,27-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=104.024 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 609.513 g/mol | logS: -3.16517 | SlogP: -1.2339 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.123382 | Sterimol/B1: 3.42194 | Sterimol/B2: 4.04445 | Sterimol/B3: 7.04958 | |||
| Sterimol/B4: 10.4887 | Sterimol/L: 18.4646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 848.607 | Positive charged surface: 547.102 | Negative charged surface: 301.505 | Volume: 498.625 | |||
| Hydrophobic surface: 453.315 | Hydrophilic surface: 395.292 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 14 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
