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| SMILES: | O(C)C1C(C2C(CC1OC)C[NH+]1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)C(OC)= O |
| InChI: | InChI=1/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3/p+1/t13-,17-,19+,20+,21-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=87.8007 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.537 g/mol | logS: -3.21282 | SlogP: 1.61307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0633985 | Sterimol/B1: 4.14869 | Sterimol/B2: 4.48196 | Sterimol/B3: 4.58561 | |||
| Sterimol/B4: 7.42104 | Sterimol/L: 19.1401 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.305 | Positive charged surface: 601.873 | Negative charged surface: 99.485 | Volume: 420.875 | |||
| Hydrophobic surface: 642.68 | Hydrophilic surface: 64.625 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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