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| SMILES: | O1C=C(C=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(OC(=O)CCC(=O)[O-]) CC1)CC3)C |
| InChI: | InChI=1/C28H38O7/c1-26-12-9-19(35-25(32)8-6-23(29)30)15-18(26)4-5-22-21(26)10-13-27(2)20(11-14-28(22,27)33)17-3-7-24(31)34-16-17/h3,7,16,18-22,33H,4-6,8-15H2,1-2H3,(H,29,30)/p-1/t18-,19+,20-,21+,22-,26+,27-,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=108.005 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.597 g/mol | logS: -5.68826 | SlogP: 3.199 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.081565 | Sterimol/B1: 1.98275 | Sterimol/B2: 3.75106 | Sterimol/B3: 5.15527 | |||
| Sterimol/B4: 7.07192 | Sterimol/L: 23.5873 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.81 | Positive charged surface: 461.335 | Negative charged surface: 265.475 | Volume: 466.5 | |||
| Hydrophobic surface: 482.941 | Hydrophilic surface: 243.869 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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