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| SMILES: | O(C)C1CC2\C=C(\C=C/C=C/C(=O)NC(C\C=C\CCC(O)CC(=O)C2C1=O)c1cc ccc1)/C |
| InChI: | InChI=1/C29H35NO5/c1-20-11-9-10-16-27(33)30-24(21-12-5-3-6-13-21)15-8-4-7-14-23(31)19-25(32)28-22(17-20)18-26(35-2)29(28)34/h3-6,8-13,16-17,22-24,26,28,31H,7,14-15,18-19H2,1-2H3,(H,30,33)/b8-4+,11-9+,16-10+,20-17-/t22-,23+,24+,26-,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=114.94 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.601 g/mol | logS: -4.34743 | SlogP: 4.2785 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0582054 | Sterimol/B1: 2.15528 | Sterimol/B2: 2.90732 | Sterimol/B3: 4.67369 | |||
| Sterimol/B4: 10.5107 | Sterimol/L: 20.9028 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.232 | Positive charged surface: 483.389 | Negative charged surface: 268.843 | Volume: 482.75 | |||
| Hydrophobic surface: 628.836 | Hydrophilic surface: 123.396 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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