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| SMILES: | O(C)c1cc2CC(N(Cc2cc1OC)C(=O)C(NC(CCc1ccccc1)C(OCC)=O)C)C(=O) [O-] |
| InChI: | InChI=1/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/p-1/t17-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=142.309 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.568 g/mol | logS: -4.82661 | SlogP: 1.51594 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.213128 | Sterimol/B1: 2.56102 | Sterimol/B2: 4.97574 | Sterimol/B3: 6.612 | |||
| Sterimol/B4: 12.0055 | Sterimol/L: 18.8046 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 858.192 | Positive charged surface: 579.088 | Negative charged surface: 279.104 | Volume: 483.125 | |||
| Hydrophobic surface: 683.312 | Hydrophilic surface: 174.88 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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