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| SMILES: | OC1C2C(C3CCC(C(=O)COC(=O)CCC(=O)[O-])C3(C1)C=O)CCC1=CC(=O)CC C12C |
| InChI: | InChI=1/C25H32O8/c1-24-9-8-15(27)10-14(24)2-3-16-17-4-5-18(25(17,13-26)11-19(28)23(16)24)20(29)12-33-22(32)7-6-21(30)31/h10,13,16-19,23,28H,2-9,11-12H2,1H3,(H,30,31)/p-1/t16-,17-,18+,19-,23+,24-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.0218 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.515 g/mol | logS: -3.22357 | SlogP: 0.9267 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0628084 | Sterimol/B1: 2.40379 | Sterimol/B2: 4.04343 | Sterimol/B3: 5.24963 | |||
| Sterimol/B4: 6.73992 | Sterimol/L: 20.6172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.768 | Positive charged surface: 436.751 | Negative charged surface: 256.016 | Volume: 425.125 | |||
| Hydrophobic surface: 427.16 | Hydrophilic surface: 265.608 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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