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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)CO |
| InChI: | InChI=1/C33H33NO11/c1-15-28(37)19(34)10-23(44-15)45-21-12-33(42,22(36)13-35)11-18-25(21)32(41)27-26(30(18)39)29(38)17-8-5-9-20(24(17)31(27)40)43-14-16-6-3-2-4-7-16/h2-9,15,19,21,23,28,35,37,39,41-42H,10-14,34H2,1H3/p+1/t15-,19+,21-,23-,28+,33-/m0/s1 |
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Potential Energy Epot(MMFF94)=132.294 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 620.631 g/mol | logS: -5.57311 | SlogP: 1.21677 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0659084 | Sterimol/B1: 2.092 | Sterimol/B2: 4.65918 | Sterimol/B3: 5.82764 | |||
| Sterimol/B4: 9.56604 | Sterimol/L: 17.7909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 883.434 | Positive charged surface: 600.794 | Negative charged surface: 282.64 | Volume: 551.625 | |||
| Hydrophobic surface: 576.986 | Hydrophilic surface: 306.448 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 3 | Oprea's lead like rule: 0 | ||||
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