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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)C1OC1 |
| InChI: | InChI=1/C27H29NO10/c1-10-22(29)13(28)6-17(37-10)38-15-8-27(34,16-9-36-16)7-12-19(15)26(33)21-20(24(12)31)23(30)11-4-3-5-14(35-2)18(11)25(21)32/h3-5,10,13,15-17,22,29,31,33-34H,6-9,28H2,1-2H3/p+1/t10-,13+,15+,16-,17-,22-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=110.186 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 528.534 g/mol | logS: -3.96788 | SlogP: 0.21737 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0751936 | Sterimol/B1: 2.17666 | Sterimol/B2: 4.5042 | Sterimol/B3: 6.13875 | |||
| Sterimol/B4: 10.245 | Sterimol/L: 16.805 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.572 | Positive charged surface: 540.597 | Negative charged surface: 214.975 | Volume: 462.875 | |||
| Hydrophobic surface: 502.452 | Hydrophilic surface: 253.12 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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