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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( O)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,13-,15-,16+,21+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=89.9784 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.507 g/mol | logS: -3.60278 | SlogP: 0.10457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102076 | Sterimol/B1: 2.16822 | Sterimol/B2: 4.34978 | Sterimol/B3: 6.97017 | |||
| Sterimol/B4: 10.7025 | Sterimol/L: 16.8672 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.675 | Positive charged surface: 487.211 | Negative charged surface: 237.464 | Volume: 444.5 | |||
| Hydrophobic surface: 429.877 | Hydrophilic surface: 294.798 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | 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: 3 | Oprea's lead like rule: 0 | ||||
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