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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)C(=O)COC(=O)C |
| InChI: | InChI=1/C29H31NO12/c1-11-24(33)15(30)7-19(41-11)42-17-9-29(38,18(32)10-40-12(2)31)8-14-21(17)28(37)23-22(26(14)35)25(34)13-5-4-6-16(39-3)20(13)27(23)36/h4-6,11,15,17,19,24,33,35,37-38H,7-10,30H2,1-3H3/p+1/t11-,15-,17+,19+,24+,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=107.195 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 586.57 g/mol | logS: -4.42328 | SlogP: -0.04923 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.129901 | Sterimol/B1: 4.48445 | Sterimol/B2: 5.49494 | Sterimol/B3: 5.95324 | |||
| Sterimol/B4: 9.31956 | Sterimol/L: 17.8791 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 827.792 | Positive charged surface: 584.255 | Negative charged surface: 243.537 | Volume: 507.375 | |||
| Hydrophobic surface: 507.137 | Hydrophilic surface: 320.655 | |||||
| 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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