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| SMILES: | O(C)C1C(C2C(CC1O)C[NH+]1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)C(OC)=O |
| InChI: | InChI=1/C23H30N2O5/c1-28-13-4-5-14-15-6-7-25-11-12-8-19(26)22(29-2)20(23(27)30-3)16(12)10-18(25)21(15)24-17(14)9-13/h4-5,9,12,16,18-20,22,24,26H,6-8,10-11H2,1-3H3/p+1/t12-,16+,18-,19-,20+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=74.0593 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.51 g/mol | logS: -2.86764 | SlogP: 0.95897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0851308 | Sterimol/B1: 3.19464 | Sterimol/B2: 3.74684 | Sterimol/B3: 5.23756 | |||
| Sterimol/B4: 6.40829 | Sterimol/L: 19.0518 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.403 | Positive charged surface: 533.414 | Negative charged surface: 118.58 | Volume: 401.125 | |||
| Hydrophobic surface: 569.618 | Hydrophilic surface: 87.785 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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