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| SMILES: | Oc1ccc(cc1)CC(N)C(=O)NC(C(=O)NCC(=O)NC(N/C(/O)=C(\CC(C)C)/C( =O)N)Cc1ccccc1)C |
| InChI: | InChI=1/C29H40N6O6/c1-17(2)13-22(26(31)38)28(40)35-24(15-19-7-5-4-6-8-19)34-25(37)16-32-27(39)18(3)33-29(41)23(30)14-20-9-11-21(36)12-10-20/h4-12,17-18,23-24,35-36,40H,13-16,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,41)(H,34,37)/b28-22+/t18-,23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=107.525 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 568.675 g/mol | logS: -5.14831 | SlogP: 0.45844 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0582419 | Sterimol/B1: 2.62853 | Sterimol/B2: 3.91472 | Sterimol/B3: 5.39766 | |||
| Sterimol/B4: 10.2031 | Sterimol/L: 25.1088 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 940.577 | Positive charged surface: 618.434 | Negative charged surface: 322.144 | Volume: 547.375 | |||
| Hydrophobic surface: 591.15 | Hydrophilic surface: 349.427 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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