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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC)C(=O)[O-] |
| InChI: | InChI=1/C23H28N2O5/c1-2-3-14-19(22(27)28)24-21(26)20(15-17-10-6-4-7-11-17)25-23(29)30-16-18-12-8-5-9-13-18/h4-13,19-20H,2-3,14-16H2,1H3,(H,24,26)(H,25,29)(H,27,28)/p-1/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.4744 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.478 g/mol | logS: -5.42548 | SlogP: 2.21537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0771289 | Sterimol/B1: 2.3104 | Sterimol/B2: 2.933 | Sterimol/B3: 4.22007 | |||
| Sterimol/B4: 12.5476 | Sterimol/L: 16.8292 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.9 | Positive charged surface: 448.587 | Negative charged surface: 296.313 | Volume: 406.125 | |||
| Hydrophobic surface: 575.66 | Hydrophilic surface: 169.24 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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