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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(Cc2c1c(O)c1c(C(=O)c3c(cccc3)C1=O )c2O)(C(=O)C)C |
| InChI: | InChI=1/C27H29NO8/c1-11-22(30)16(28)8-18(35-11)36-17-10-27(3,12(2)29)9-15-19(17)26(34)21-20(25(15)33)23(31)13-6-4-5-7-14(13)24(21)32/h4-7,11,16-18,22,30,33-34H,8-10,28H2,1-3H3/p+1/t11-,16+,17+,18-,22-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=93.021 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 496.536 g/mol | logS: -4.12552 | SlogP: 1.67417 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0956696 | Sterimol/B1: 3.27158 | Sterimol/B2: 5.26637 | Sterimol/B3: 5.46181 | |||
| Sterimol/B4: 7.1856 | Sterimol/L: 17.7556 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.94 | Positive charged surface: 479.635 | Negative charged surface: 236.305 | Volume: 449.5 | |||
| Hydrophobic surface: 454.998 | Hydrophilic surface: 260.942 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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