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| SMILES: | O1C23C(C(C1C=C2)C(=O)[O-])C(=O)N(C(C)c1ccccc1)C3CC=C |
| InChI: | InChI=1/C20H21NO4/c1-3-7-15-20-11-10-14(25-20)16(19(23)24)17(20)18(22)21(15)12(2)13-8-5-4-6-9-13/h3-6,8-12,14-17H,1,7H2,2H3,(H,23,24)/p-1/t12-,14+,15+,16-,17-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=74.3237 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.383 g/mol | logS: -3.30806 | SlogP: 1.3197 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.259879 | Sterimol/B1: 2.22396 | Sterimol/B2: 5.37408 | Sterimol/B3: 6.02424 | |||
| Sterimol/B4: 6.30666 | Sterimol/L: 12.628 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 549.334 | Positive charged surface: 305.312 | Negative charged surface: 244.023 | Volume: 327.5 | |||
| Hydrophobic surface: 357.094 | Hydrophilic surface: 192.24 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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