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| SMILES: | O(CC)c1ccc(cc1)C(N1CC(CCC1)C(O)=O)c1c2c(ccc1)cccc2 |
| InChI: | InChI=1/C25H27NO3/c1-2-29-21-14-12-19(13-15-21)24(26-16-6-9-20(17-26)25(27)28)23-11-5-8-18-7-3-4-10-22(18)23/h3-5,7-8,10-15,20,24H,2,6,9,16-17H2,1H3,(H,27,28)/t20-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.177 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: 0.203114 | Sterimol/B1: 4.15191 | Sterimol/B2: 5.14594 | Sterimol/B3: 6.24986 | |||
| Sterimol/B4: 9.03585 | Sterimol/L: 14.2069 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.17 | Positive charged surface: 423.329 | Negative charged surface: 229.447 | Volume: 389.5 | |||
| Hydrophobic surface: 541.923 | Hydrophilic surface: 120.247 | |||||
| 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.