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| SMILES: | O(C(=O)c1cc(OC)c(OC)c(OC)c1)C1CC2C(CC3[NH+](C2)CCc2c3[nH]c3c 2cccc3)C(C(OC)=O)C1O |
| InChI: | InChI=1/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3/p+1/t17-,20+,22-,23-,26+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=128.359 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 565.643 g/mol | logS: -5.00183 | SlogP: 2.18677 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135327 | Sterimol/B1: 5.09183 | Sterimol/B2: 5.34095 | Sterimol/B3: 6.25336 | |||
| Sterimol/B4: 7.2875 | Sterimol/L: 20.7816 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 807.444 | Positive charged surface: 621.61 | Negative charged surface: 180.095 | Volume: 531.25 | |||
| Hydrophobic surface: 684.537 | Hydrophilic surface: 122.907 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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