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| SMILES: | OC12C(CC3C(=C1O)C(=O)c1c(C3)c(N(C)C)ccc1O)C(C(C)C)C(=O)C(C(= O)N)C2=O |
| InChI: | InChI=1/C24H28N2O7/c1-9(2)15-12-8-10-7-11-13(26(3)4)5-6-14(27)17(11)20(29)16(10)21(30)24(12,33)22(31)18(19(15)28)23(25)32/h5-6,9-10,12,15,18,27,30,33H,7-8H2,1-4H3,(H2,25,32)/t10-,12-,15-,18+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=183.764 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.495 g/mol | logS: -3.5702 | SlogP: 0.90177 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.171603 | Sterimol/B1: 2.26682 | Sterimol/B2: 2.58775 | Sterimol/B3: 7.25987 | |||
| Sterimol/B4: 7.48024 | Sterimol/L: 15.3591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.953 | Positive charged surface: 471.114 | Negative charged surface: 193.84 | Volume: 406.375 | |||
| Hydrophobic surface: 373.176 | Hydrophilic surface: 291.777 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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