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| SMILES: | O1C(C)C(O)C(O)CC1OC12C(Cc3c(C1=O)c(O)c1c(cc(O)cc1O)c3)C(OC)C (=O)C(C(=O)C)=C2O |
| InChI: | InChI=1/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-33,35H,6,8H2,1-3H3/t10-,14+,16-,17+,21-,24+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=185.279 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 544.509 g/mol | logS: -4.3318 | SlogP: 0.92247 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.171606 | Sterimol/B1: 2.9231 | Sterimol/B2: 4.54884 | Sterimol/B3: 6.781 | |||
| Sterimol/B4: 7.16987 | Sterimol/L: 17.4739 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.243 | Positive charged surface: 472.097 | Negative charged surface: 250.818 | Volume: 462.75 | |||
| Hydrophobic surface: 422.899 | Hydrophilic surface: 311.344 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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