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| SMILES: | O(C)C1C(C2C(CC1OC(=O)CC(=O)C)C[NH+]1C(C2)c2[nH]c3cc(OC)ccc3c 2CC1)C(OC)=O |
| InChI: | InChI=1/C27H34N2O7/c1-14(30)9-23(31)36-22-10-15-13-29-8-7-18-17-6-5-16(33-2)11-20(17)28-25(18)21(29)12-19(15)24(26(22)34-3)27(32)35-4/h5-6,11,15,19,21-22,24,26,28H,7-10,12-13H2,1-4H3/p+1/t15-,19+,21-,22-,24+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=73.1314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 499.584 g/mol | logS: -3.69898 | SlogP: 1.48897 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.122158 | Sterimol/B1: 2.44185 | Sterimol/B2: 4.88486 | Sterimol/B3: 5.28798 | |||
| Sterimol/B4: 10.3693 | Sterimol/L: 19.3286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.858 | Positive charged surface: 582.884 | Negative charged surface: 176.411 | Volume: 476.875 | |||
| Hydrophobic surface: 638.684 | Hydrophilic surface: 126.174 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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