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| SMILES: | OC12C(CC(O)=C(C(=O)NCN3CCCC3)C1=O)CC1C(C2=O)C(=O)c2c(cccc2O) C1(O)C |
| InChI: | InChI=1/C25H28N2O8/c1-24(34)13-5-4-6-15(28)17(13)20(30)18-14(24)9-12-10-16(29)19(22(32)25(12,35)21(18)31)23(33)26-11-27-7-2-3-8-27/h4-6,12,14,18,28-29,34-35H,2-3,7-11H2,1H3,(H,26,33)/t12-,14+,18-,24-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=116.01 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.505 g/mol | logS: -2.84341 | SlogP: 0.6144 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0452454 | Sterimol/B1: 2.23156 | Sterimol/B2: 2.61796 | Sterimol/B3: 4.95589 | |||
| Sterimol/B4: 7.16447 | Sterimol/L: 20.5883 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.038 | Positive charged surface: 439.967 | Negative charged surface: 246.072 | Volume: 427.75 | |||
| Hydrophobic surface: 423.276 | Hydrophilic surface: 262.762 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | 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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