 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(CCCC2)c2c(cc(OC)c(OC)c2)C1c1cc2c3c(n(c2cc1)C)cccc3 |
| InChI: | InChI=1/C28H29NO3/c1-29-23-10-6-4-8-18(23)21-14-17(12-13-24(21)29)28-22-16-27(31-3)26(30-2)15-20(22)19-9-5-7-11-25(19)32-28/h4,6,8,10,12-16,19,25,28H,5,7,9,11H2,1-3H3/t19-,25+,28+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=150.785 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.544 g/mol | logS: -6.72813 | SlogP: 6.9492 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114019 | Sterimol/B1: 2.68997 | Sterimol/B2: 3.12699 | Sterimol/B3: 5.43226 | |||
| Sterimol/B4: 10.1578 | Sterimol/L: 15.7961 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.707 | Positive charged surface: 477.127 | Negative charged surface: 190.589 | Volume: 422.5 | |||
| Hydrophobic surface: 648.059 | Hydrophilic surface: 30.648 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.