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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(=O)C[NH+](CCO)CCO |
| InChI: | InChI=1/C31H38N2O12/c1-14-26(37)17(32)10-21(44-14)45-19-12-31(42,20(36)13-33(6-8-34)7-9-35)11-16-23(19)30(41)25-24(28(16)39)27(38)15-4-3-5-18(43-2)22(15)29(25)40/h3-5,14,17,19,21,26,34-35,37,39,41-42H,6-13,32H2,1-2H3/p+1/t14-,17-,19-,21+,26-,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=173.331 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 632.663 g/mol | logS: -3.47617 | SlogP: -2.74283 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0678414 | Sterimol/B1: 2.12529 | Sterimol/B2: 4.21307 | Sterimol/B3: 6.71659 | |||
| Sterimol/B4: 12.2661 | Sterimol/L: 19.766 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 904.347 | Positive charged surface: 665.424 | Negative charged surface: 238.923 | Volume: 561.75 | |||
| Hydrophobic surface: 571.627 | Hydrophilic surface: 332.72 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 2 | |||
| 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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