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| SMILES: | O=C(NC(C(=O)[O-])C12CC3CC(C1)CC(C2)C3)C(c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C26H29NO3/c28-24(22(20-7-3-1-4-8-20)21-9-5-2-6-10-21)27-23(25(29)30)26-14-17-11-18(15-26)13-19(12-17)16-26/h1-10,17-19,22-23H,11-16H2,(H,27,28)(H,29,30)/p-1/t17-,18+,19-,23-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=108.098 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.514 g/mol | logS: -7.20895 | SlogP: 3.2696 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131456 | Sterimol/B1: 2.56454 | Sterimol/B2: 3.58349 | Sterimol/B3: 4.42518 | |||
| Sterimol/B4: 10.1834 | Sterimol/L: 15.6406 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.114 | Positive charged surface: 406.077 | Negative charged surface: 248.037 | Volume: 401.375 | |||
| Hydrophobic surface: 563.933 | Hydrophilic surface: 90.181 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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