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| SMILES: | OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC( =O)NC(C(O)C)C(=O)[O-] |
| InChI: | InChI=1/C29H41NO10/c1-15(31)25(26(37)38)30-22(35)6-7-23(36)40-14-21(34)29(39)11-9-19-18-5-4-16-12-17(32)8-10-27(16,2)24(18)20(33)13-28(19,29)3/h12,15,18-20,24-25,31,33,39H,4-11,13-14H2,1-3H3,(H,30,35)(H,37,38)/p-1/t15-,18-,19-,20+,24+,25+,27-,28-,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=117.692 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 562.636 g/mol | logS: -3.86285 | SlogP: -0.2718 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0649206 | Sterimol/B1: 3.41208 | Sterimol/B2: 4.77759 | Sterimol/B3: 6.02509 | |||
| Sterimol/B4: 7.26884 | Sterimol/L: 20.2977 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 840.751 | Positive charged surface: 536.045 | Negative charged surface: 304.706 | Volume: 519.875 | |||
| Hydrophobic surface: 472.893 | Hydrophilic surface: 367.858 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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