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| SMILES: | O(CC)c1ccccc1C(N1CC(CCC1)C(O)=O)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C25H27NO3/c1-2-29-23-12-6-5-11-22(23)24(26-15-7-10-21(17-26)25(27)28)20-14-13-18-8-3-4-9-19(18)16-20/h3-6,8-9,11-14,16,21,24H,2,7,10,15,17H2,1H3,(H,27,28)/t21-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=87.1187 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.495 g/mol | logS: -5.5844 | SlogP: 5.22 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.220205 | Sterimol/B1: 2.32533 | Sterimol/B2: 2.45431 | Sterimol/B3: 7.24526 | |||
| Sterimol/B4: 9.17078 | Sterimol/L: 16.2896 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.967 | Positive charged surface: 421.769 | Negative charged surface: 225.709 | Volume: 391.875 | |||
| Hydrophobic surface: 544.135 | Hydrophilic surface: 112.832 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.