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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OCc1ccccc1)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C33H33NO10/c1-15-28(36)20(34)11-23(43-15)44-22-13-33(41,16(2)35)12-19-25(22)32(40)27-26(30(19)38)29(37)18-9-6-10-21(24(18)31(27)39)42-14-17-7-4-3-5-8-17/h3-10,15,20,22-23,28,36,38,40-41H,11-14,34H2,1-2H3/p+1/t15-,20-,22+,23+,28+,33+/m1/s1 |
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Potential Energy Epot(MMFF94)=125.179 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 604.632 g/mol | logS: -5.78301 | SlogP: 2.24437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0517272 | Sterimol/B1: 2.16394 | Sterimol/B2: 4.89264 | Sterimol/B3: 5.3459 | |||
| Sterimol/B4: 9.77131 | Sterimol/L: 17.1394 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 882.357 | Positive charged surface: 598.743 | Negative charged surface: 283.614 | Volume: 545.25 | |||
| Hydrophobic surface: 624.852 | Hydrophilic surface: 257.505 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 2 | Oprea's lead like rule: 0 | ||||
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