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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+]1CCOCC1 |
| InChI: | InChI=1/C31H36N2O11/c1-14-26(35)17(32)10-21(43-14)44-19-12-31(40,20(34)13-33-6-8-42-9-7-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-4-3-5-18(41-2)22(15)29(25)38/h3-5,14,17,19,21,26,35,37,39-40H,6-13,32H2,1-2H3/p+1/t14-,17-,19+,21+,26-,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=150.706 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 614.648 g/mol | logS: -4.17273 | SlogP: -1.69723 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0455262 | Sterimol/B1: 2.7171 | Sterimol/B2: 4.67114 | Sterimol/B3: 5.08134 | |||
| Sterimol/B4: 10.3234 | Sterimol/L: 21.1035 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 887.68 | Positive charged surface: 699.422 | Negative charged surface: 188.258 | Volume: 548.875 | |||
| Hydrophobic surface: 598.16 | Hydrophilic surface: 289.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 11 | 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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