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| SMILES: | O(C=O)C1C23C(CC(C2)C1(C)C)C(C(=O)[O-])C(CC3)C(=O)[O-] |
| InChI: | InChI=1/C16H22O6/c1-15(2)8-5-10-11(13(20)21)9(12(18)19)3-4-16(10,6-8)14(15)22-7-17/h7-11,14H,3-6H2,1-2H3,(H,18,19)(H,20,21)/p-2/t8-,9+,10+,11+,14+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=103.891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.33 g/mol | logS: -2.19644 | SlogP: -0.8936 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.195154 | Sterimol/B1: 2.2712 | Sterimol/B2: 3.479 | Sterimol/B3: 4.89384 | |||
| Sterimol/B4: 6.5807 | Sterimol/L: 12.5529 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.599 | Positive charged surface: 268.514 | Negative charged surface: 205.084 | Volume: 279.375 | |||
| Hydrophobic surface: 242.647 | Hydrophilic surface: 230.952 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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