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| SMILES: | O=C/1c2c(N\C\1=C\C1C3C(CCC1(C(=O)[O-])C)C1(C(CC3)CC=CC1)C)cc cc2 |
| InChI: | InChI=1/C26H31NO3/c1-25-13-6-5-7-16(25)10-11-17-19(25)12-14-26(2,24(29)30)20(17)15-22-23(28)18-8-3-4-9-21(18)27-22/h3-6,8-9,15-17,19-20,27H,7,10-14H2,1-2H3,(H,29,30)/p-1/b22-15+/t16-,17+,19+,20+,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=128.518 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.53 g/mol | logS: -7.34233 | SlogP: 4.3436 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.175 | Sterimol/B1: 2.95371 | Sterimol/B2: 3.06029 | Sterimol/B3: 5.41807 | |||
| Sterimol/B4: 9.70482 | Sterimol/L: 15.8637 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.432 | Positive charged surface: 392.359 | Negative charged surface: 231.074 | Volume: 407.625 | |||
| Hydrophobic surface: 459.661 | Hydrophilic surface: 163.771 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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