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| SMILES: | O1C(C)C(OC)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c (OC)ccc3)c2O)C(=O)CO |
| InChI: | InChI=1/C28H31NO11/c1-11-27(38-3)14(29)7-18(39-11)40-16-9-28(36,17(31)10-30)8-13-20(16)26(35)22-21(24(13)33)23(32)12-5-4-6-15(37-2)19(12)25(22)34/h4-6,11,14,16,18,27,30,33,35-36H,7-10,29H2,1-3H3/p+1/t11-,14-,16+,18+,27+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=119.163 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 558.56 g/mol | logS: -4.15039 | SlogP: 0.03407 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0352703 | Sterimol/B1: 2.26249 | Sterimol/B2: 4.86535 | Sterimol/B3: 6.48234 | |||
| Sterimol/B4: 7.19456 | Sterimol/L: 19.4979 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 781.2 | Positive charged surface: 588.507 | Negative charged surface: 192.692 | Volume: 491.5 | |||
| Hydrophobic surface: 515.054 | Hydrophilic surface: 266.146 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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