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| SMILES: | O1C2Oc3c(cc(O)c4c3C(=O)c3c(C4=O)c(O)c4c(CC(O)(CC4[NH2+]CCOC) C)c3)C1(C)C([O-])C([NH+](C)C)C2[O-] |
| InChI: | InChI=1/C30H34N2O10/c1-29(39)10-12-8-13-18(23(35)17(12)15(11-29)31-6-7-40-5)24(36)19-16(33)9-14-26(20(19)22(13)34)41-28-25(37)21(32(3)4)27(38)30(14,2)42-28/h8-9,15,21,25,27-28,31,33,35,39H,6-7,10-11H2,1-5H3/q-2/p+2/t15-,21-,25-,27+,28+,29+,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=117.779 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 584.622 g/mol | logS: -3.81382 | SlogP: -0.69653 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0839467 | Sterimol/B1: 2.42332 | Sterimol/B2: 5.06324 | Sterimol/B3: 5.54986 | |||
| Sterimol/B4: 11.0411 | Sterimol/L: 19.1688 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 829.697 | Positive charged surface: 632.223 | Negative charged surface: 197.473 | Volume: 521.625 | |||
| Hydrophobic surface: 538.673 | Hydrophilic surface: 291.024 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 7 | ||||||
| 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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