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| SMILES: | O1C2Oc3c(cc(O)c4c3C(=O)c3c(C4=O)c(O)c4c(cc(cc4)C)c3)C1(C)C(O )C([NH+](C)C)C2[O-] |
| InChI: | InChI=1/C27H24NO8/c1-10-5-6-12-11(7-10)8-13-16(20(12)30)22(32)17-15(29)9-14-24(18(17)21(13)31)35-26-23(33)19(28(3)4)25(34)27(14,2)36-26/h5-9,19,23,25-26,29-30,34H,1-4H3/q-1/p+1/t19-,23+,25-,26+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=108.028 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 491.496 g/mol | logS: -5.72504 | SlogP: 1.28332 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.084825 | Sterimol/B1: 2.93688 | Sterimol/B2: 4.039 | Sterimol/B3: 4.73898 | |||
| Sterimol/B4: 7.78822 | Sterimol/L: 18.4966 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.035 | Positive charged surface: 462.884 | Negative charged surface: 228.76 | Volume: 431.5 | |||
| Hydrophobic surface: 468.114 | Hydrophilic surface: 234.921 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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