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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 CN1CC[NH+](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/h4-6,16-17,20-22,34-35,41-42H,7-14H2,1-3H3,(H,30,40)/p+1/t16-,17-,20-,21+,22-,28-,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=100.453 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 587.65 g/mol | logS: -2.02514 | SlogP: -3.3753 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.045285 | Sterimol/B1: 2.05347 | Sterimol/B2: 5.30448 | Sterimol/B3: 6.01781 | |||
| Sterimol/B4: 6.54779 | Sterimol/L: 24.1875 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 843.32 | Positive charged surface: 624.501 | Negative charged surface: 218.819 | Volume: 531.875 | |||
| Hydrophobic surface: 552.849 | Hydrophilic surface: 290.471 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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