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| SMILES: | O(Cc1ccccc1)c1ccc(cc1)C(N1CC(CCC1)C(O)=O)c1cc(ccc1)C |
| InChI: | InChI=1/C27H29NO3/c1-20-7-5-10-23(17-20)26(28-16-6-11-24(18-28)27(29)30)22-12-14-25(15-13-22)31-19-21-8-3-2-4-9-21/h2-5,7-10,12-15,17,24,26H,6,11,16,18-19H2,1H3,(H,29,30)/t24-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=94.8539 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.533 g/mol | logS: -5.62113 | SlogP: 5.82192 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0713362 | Sterimol/B1: 2.17474 | Sterimol/B2: 3.51958 | Sterimol/B3: 5.37056 | |||
| Sterimol/B4: 10.6723 | Sterimol/L: 20.0097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.25 | Positive charged surface: 463.743 | Negative charged surface: 268.507 | Volume: 421.75 | |||
| Hydrophobic surface: 633.165 | Hydrophilic surface: 99.085 | |||||
| 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.