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| SMILES: | O(CC)c1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1ccc(cc1)-c1ccccc1 |
| InChI: | InChI=1/C27H29NO3/c1-2-31-25-12-6-10-23(18-25)26(28-17-7-11-24(19-28)27(29)30)22-15-13-21(14-16-22)20-8-4-3-5-9-20/h3-6,8-10,12-16,18,24,26H,2,7,11,17,19H2,1H3,(H,29,30)/t24-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=103.679 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.533 g/mol | logS: -6.1329 | SlogP: 5.7338 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107178 | Sterimol/B1: 2.19159 | Sterimol/B2: 3.2506 | Sterimol/B3: 5.40335 | |||
| Sterimol/B4: 12.4879 | Sterimol/L: 17.1765 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.831 | Positive charged surface: 448.475 | Negative charged surface: 263.337 | Volume: 422.25 | |||
| Hydrophobic surface: 600.206 | Hydrophilic surface: 121.625 | |||||
| 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.