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| SMILES: | O1C(C)C(O)C([NH+]2CCOCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C 1=O)c(OC)ccc3)c2O)C(=O)CO |
| InChI: | InChI=1/C31H35NO12/c1-14-26(35)17(32-6-8-42-9-7-32)10-21(43-14)44-19-12-31(40,20(34)13-33)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/h3-5,14,17,19,21,26,33,35,37,39-40H,6-13H2,1-2H3/p+1/t14-,17-,19+,21+,26-,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=148.644 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 614.624 g/mol | logS: -4.30322 | SlogP: -0.94683 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0639437 | Sterimol/B1: 2.24792 | Sterimol/B2: 6.16883 | Sterimol/B3: 6.72481 | |||
| Sterimol/B4: 9.8042 | Sterimol/L: 19.0244 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 872.717 | Positive charged surface: 648.098 | Negative charged surface: 224.618 | Volume: 545 | |||
| Hydrophobic surface: 588.266 | Hydrophilic surface: 284.451 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 1 | |||
| 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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