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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O) [O-] |
| InChI: | InChI=1/C25H29N3O5/c1-3-16(2)22(28-25(32)33-15-17-9-5-4-6-10-17)23(29)27-21(24(30)31)13-18-14-26-20-12-8-7-11-19(18)20/h4-12,14,16,21-22,26H,3,13,15H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/p-1/t16-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=53.7423 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.515 g/mol | logS: -5.40193 | SlogP: 2.55257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.217753 | Sterimol/B1: 2.04019 | Sterimol/B2: 2.59162 | Sterimol/B3: 7.88788 | |||
| Sterimol/B4: 9.49091 | Sterimol/L: 16.4285 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.431 | Positive charged surface: 435.673 | Negative charged surface: 281.749 | Volume: 439.125 | |||
| Hydrophobic surface: 507.749 | Hydrophilic surface: 211.682 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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