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| SMILES: | OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(O)=C(C(=O)N CN1CCN(CC1)CCO)C2=O |
| InChI: | InChI=1/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,20,22,34-35,37,41-42H,7-14H2,1-3H3,(H,30,40)/t16-,17-,20-,22-,28+,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=185.559 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 586.642 g/mol | logS: -2.15119 | SlogP: -1.3314 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0374253 | Sterimol/B1: 3.59634 | Sterimol/B2: 3.79254 | Sterimol/B3: 4.20248 | |||
| Sterimol/B4: 7.51182 | Sterimol/L: 23.8515 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 843.888 | Positive charged surface: 640.016 | Negative charged surface: 203.872 | Volume: 522.875 | |||
| Hydrophobic surface: 540.159 | Hydrophilic surface: 303.729 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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