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| SMILES: | O(C)c1c2c3CC[NH+]4C(CC5C(CCC(O)C5C(OC)=O)C4)c3[nH]c2ccc1 |
| InChI: | InChI=1/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/p+1/t12-,14+,16-,17-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=67.2929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.484 g/mol | logS: -2.92677 | SlogP: 1.33407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122692 | Sterimol/B1: 2.88919 | Sterimol/B2: 4.56657 | Sterimol/B3: 4.70808 | |||
| Sterimol/B4: 6.78923 | Sterimol/L: 16.0694 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.391 | Positive charged surface: 484.103 | Negative charged surface: 120.922 | Volume: 377 | |||
| Hydrophobic surface: 518.721 | Hydrophilic surface: 91.67 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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