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| SMILES: | OC1CC2C3(C(CC(O)CC3)CCC2(O)C2CCC(C(CCC(=O)NCC(=O)[O-])C)C12C )C |
| InChI: | InChI=1/C26H43NO6/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-25(18,3)21(29)13-20-24(2)10-9-17(28)12-16(24)8-11-26(19,20)33/h15-21,28-29,33H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18+,19-,20+,21+,24-,25+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=120.47 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.623 g/mol | logS: -4.22385 | SlogP: 1.3743 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0685275 | Sterimol/B1: 2.21006 | Sterimol/B2: 3.87395 | Sterimol/B3: 4.16271 | |||
| Sterimol/B4: 6.26261 | Sterimol/L: 23.2646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.47 | Positive charged surface: 495.854 | Negative charged surface: 217.616 | Volume: 460.125 | |||
| Hydrophobic surface: 427.787 | Hydrophilic surface: 285.683 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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