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| SMILES: | o1c2c(cc3C4C(C5CCC(O)C5(CC4)C)CCc3c2)c(c1-c1ccccc1)-c1ccc(OC C[NH+](CC)CC)cc1 |
| InChI: | InChI=1/C38H45NO3/c1-4-39(5-2)21-22-41-28-14-11-25(12-15-28)36-32-24-31-27(23-34(32)42-37(36)26-9-7-6-8-10-26)13-16-30-29(31)19-20-38(3)33(30)17-18-35(38)40/h6-12,14-15,23-24,29-30,33,35,40H,4-5,13,16-22H2,1-3H3/p+1/t29-,30+,33+,35-,38+/m0/s1 |
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Potential Energy Epot(MMFF94)=149.138 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 564.79 g/mol | logS: -11.4255 | SlogP: 7.28727 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.045415 | Sterimol/B1: 2.50355 | Sterimol/B2: 5.04584 | Sterimol/B3: 5.69717 | |||
| Sterimol/B4: 9.53736 | Sterimol/L: 21.3829 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 931.564 | Positive charged surface: 664.941 | Negative charged surface: 262.209 | Volume: 594.875 | |||
| Hydrophobic surface: 818.882 | Hydrophilic surface: 112.682 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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