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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)C([NH2+]CC[NH+](C)C)C |
| InChI: | InChI=1/C31H41N3O9/c1-14-26(35)18(32)11-21(42-14)43-20-13-31(40,15(2)33-9-10-34(3)4)12-17-23(20)30(39)25-24(28(17)37)27(36)16-7-6-8-19(41-5)22(16)29(25)38/h6-8,14-15,18,20-21,26,33,35,37,39-40H,9-13,32H2,1-5H3/p+2/t14-,15-,18-,20-,21+,26-,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=170.197 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 602.705 g/mol | logS: -3.61966 | SlogP: -2.08503 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0673469 | Sterimol/B1: 2.10487 | Sterimol/B2: 3.62231 | Sterimol/B3: 6.96927 | |||
| Sterimol/B4: 14.0853 | Sterimol/L: 20.7361 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 925.154 | Positive charged surface: 748.625 | Negative charged surface: 176.529 | Volume: 565 | |||
| Hydrophobic surface: 588.179 | Hydrophilic surface: 336.975 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 3 | |||
| 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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