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| SMILES: | S(CC(N)C(O)=O)C(=O)NC1CC2CCC3C4CCC(OC(=O)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C25H40N2O5S/c1-14(28)32-21-7-6-18-17-5-4-15-12-16(27-23(31)33-13-20(26)22(29)30)8-10-24(15,2)19(17)9-11-25(18,21)3/h15-21H,4-13,26H2,1-3H3,(H,27,31)(H,29,30)/t15-,16-,17+,18-,19+,20-,21+,24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=143.676 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.67 g/mol | logS: -6.38064 | SlogP: 4.1841 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0642364 | Sterimol/B1: 1.969 | Sterimol/B2: 3.63827 | Sterimol/B3: 4.81181 | |||
| Sterimol/B4: 9.3532 | Sterimol/L: 21.0637 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.971 | Positive charged surface: 523.502 | Negative charged surface: 238.469 | Volume: 457.375 | |||
| Hydrophobic surface: 476.789 | Hydrophilic surface: 285.182 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.