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| SMILES: | OC12CC(O)C(O)CC1(C1C(=CC2=O)C2(O)CCC(C(O)(C([O-])CCC(O)(C)C) C)C2(CC1)C)C |
| InChI: | InChI=1/C27H43O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-29,32-35H,6-11,13-14H2,1-5H3/q-1/t15-,17+,18-,19+,20-,23+,24-,25+,26-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=157.283 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.633 g/mol | logS: -2.98465 | SlogP: 1.4071 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.141558 | Sterimol/B1: 2.43084 | Sterimol/B2: 2.57856 | Sterimol/B3: 6.34595 | |||
| Sterimol/B4: 9.42484 | Sterimol/L: 16.6074 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.831 | Positive charged surface: 501.251 | Negative charged surface: 207.58 | Volume: 478.25 | |||
| Hydrophobic surface: 419.446 | Hydrophilic surface: 289.385 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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