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| SMILES: | OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C(=O)[O-])(C)C)C)C1(C O)C)C |
| InChI: | InChI=1/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/p-1/t20-,21+,22-,23+,26+,27+,28-,29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=158.944 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.702 g/mol | logS: -8.35245 | SlogP: 4.8713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.160228 | Sterimol/B1: 2.53223 | Sterimol/B2: 4.64562 | Sterimol/B3: 5.04987 | |||
| Sterimol/B4: 7.09522 | Sterimol/L: 16.6868 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.004 | Positive charged surface: 456.931 | Negative charged surface: 206.072 | Volume: 491.125 | |||
| Hydrophobic surface: 459.438 | Hydrophilic surface: 203.566 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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: 0 | ||||
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