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| SMILES: | O(Cc1ccccc1)C1CC(OCc2ccc(cc2)C#N)(CC(O)C1O)C(=O)NCC |
| InChI: | InChI=1/C24H28N2O5/c1-2-26-23(29)24(31-16-19-10-8-17(14-25)9-11-19)12-20(27)22(28)21(13-24)30-15-18-6-4-3-5-7-18/h3-11,20-22,27-28H,2,12-13,15-16H2,1H3,(H,26,29)/t20-,21+,22-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=124.313 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.497 g/mol | logS: -4.40963 | SlogP: 2.58358 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170568 | Sterimol/B1: 2.19567 | Sterimol/B2: 2.7625 | Sterimol/B3: 7.57636 | |||
| Sterimol/B4: 9.13899 | Sterimol/L: 19.9847 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.486 | Positive charged surface: 445.335 | Negative charged surface: 289.151 | Volume: 412 | |||
| Hydrophobic surface: 518.128 | Hydrophilic surface: 216.358 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.