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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(CC)C(c2c1c(O)c1c(C(=O)c3c(C1= O)c(O)ccc3)c2O)C(OC)=O |
| InChI: | InChI=1/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12+,14-,15-,21-,22+,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=88.257 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 558.56 g/mol | logS: -4.07578 | SlogP: 0.6397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110232 | Sterimol/B1: 3.53579 | Sterimol/B2: 4.23479 | Sterimol/B3: 5.30236 | |||
| Sterimol/B4: 9.76696 | Sterimol/L: 18.5473 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.091 | Positive charged surface: 555.178 | Negative charged surface: 222.914 | Volume: 486 | |||
| Hydrophobic surface: 473.924 | Hydrophilic surface: 304.167 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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