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| SMILES: | S(=O)(=O)([O-])CCNC(=O)CCC(C)C1CCC2C1(C)C(O)CC1C3(C(CC(O)CC3 )CCC12O)C |
| InChI: | InChI=1/C26H45NO7S/c1-16(4-7-23(30)27-12-13-35(32,33)34)19-5-6-20-25(19,3)22(29)15-21-24(2)10-9-18(28)14-17(24)8-11-26(20,21)31/h16-22,28-29,31H,4-15H2,1-3H3,(H,27,30)(H,32,33,34)/p-1/t16-,17+,18-,19-,20-,21+,22+,24-,25+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=104.968 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.704 g/mol | logS: -4.05963 | SlogP: 2.1696 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0643025 | Sterimol/B1: 2.63359 | Sterimol/B2: 2.97142 | Sterimol/B3: 5.85815 | |||
| Sterimol/B4: 6.74405 | Sterimol/L: 23.8491 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.679 | Positive charged surface: 525.651 | Negative charged surface: 242.028 | Volume: 490.625 | |||
| Hydrophobic surface: 463.573 | Hydrophilic surface: 304.106 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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