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| SMILES: | O1C2Oc3c(cc(O)c4c3C(=O)c3c(C4=O)c(O)c4CCC(O)(Cc4c3)C)C1(C)C( O)C([NH+](C)C)C2[O-] |
| InChI: | InChI=1/C27H28NO9/c1-26(35)6-5-11-10(9-26)7-12-15(19(11)30)21(32)16-14(29)8-13-23(17(16)20(12)31)36-25-22(33)18(28(3)4)24(34)27(13,2)37-25/h7-8,18,22,24-25,29-30,34-35H,5-6,9H2,1-4H3/q-1/p+1/t18-,22+,24-,25+,26+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=111.935 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.527 g/mol | logS: -3.91858 | SlogP: 0.06134 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0867787 | Sterimol/B1: 3.60016 | Sterimol/B2: 3.80141 | Sterimol/B3: 5.34138 | |||
| Sterimol/B4: 7.07613 | Sterimol/L: 18.5768 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.606 | Positive charged surface: 501.713 | Negative charged surface: 203.892 | Volume: 447.5 | |||
| Hydrophobic surface: 424.92 | Hydrophilic surface: 280.686 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 1 | 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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