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| SMILES: | OC1CC2CCC3C(CCC(C(=O)[O-])(C)C3CC3Nc4c(cccc4)C3=O)C2(CC1)C |
| InChI: | InChI=1/C26H35NO4/c1-25-11-9-16(28)13-15(25)7-8-17-19(25)10-12-26(2,24(30)31)20(17)14-22-23(29)18-5-3-4-6-21(18)27-22/h3-6,15-17,19-20,22,27-28H,7-14H2,1-2H3,(H,30,31)/p-1/t15-,16+,17+,19-,20+,22+,25+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=121.464 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.561 g/mol | logS: -6.48534 | SlogP: 3.4132 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13582 | Sterimol/B1: 2.1871 | Sterimol/B2: 5.27985 | Sterimol/B3: 6.57293 | |||
| Sterimol/B4: 6.80352 | Sterimol/L: 16.0751 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.439 | Positive charged surface: 412.654 | Negative charged surface: 235.786 | Volume: 421.5 | |||
| Hydrophobic surface: 460.07 | Hydrophilic surface: 188.369 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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: 1 | ||||
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