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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1Cc2c(CC1)c(O)c1c(C(=O)c3c(cccc3)C1= O)c2O |
| InChI: | InChI=1/C24H25NO7/c1-10-20(26)16(25)9-17(31-10)32-11-6-7-14-15(8-11)24(30)19-18(23(14)29)21(27)12-4-2-3-5-13(12)22(19)28/h2-5,10-11,16-17,20,26,29-30H,6-9,25H2,1H3/p+1/t10-,11-,16-,17+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.9424 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.472 g/mol | logS: -3.89003 | SlogP: 0.85334 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0635214 | Sterimol/B1: 3.03182 | Sterimol/B2: 3.30451 | Sterimol/B3: 4.7527 | |||
| Sterimol/B4: 6.41528 | Sterimol/L: 19.419 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.079 | Positive charged surface: 464.191 | Negative charged surface: 206.889 | Volume: 393.875 | |||
| Hydrophobic surface: 439.313 | Hydrophilic surface: 231.766 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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