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| SMILES: | O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)\C=N/C1CC CCC1 |
| InChI: | InChI=1/C29H43NO5/c1-26-11-8-23-24(29(26,34)14-10-22(26)19-15-25(32)35-17-19)9-13-28(33)16-21(31)7-12-27(23,28)18-30-20-5-3-2-4-6-20/h15,18,20-24,31,33-34H,2-14,16-17H2,1H3/b30-18+/t21-,22+,23+,24-,26+,27+,28+,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=3.10482e+08 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.665 g/mol | logS: -4.19682 | SlogP: 4.1028 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.220303 | Sterimol/B1: 3.81526 | Sterimol/B2: 5.06008 | Sterimol/B3: 6.6437 | |||
| Sterimol/B4: 7.15184 | Sterimol/L: 15.9003 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.786 | Positive charged surface: 502.76 | Negative charged surface: 199.025 | Volume: 472.125 | |||
| Hydrophobic surface: 492.458 | Hydrophilic surface: 209.328 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.