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| SMILES: | O1C2C(C(C[NH+]3CCC(CC3)Cc3ccccc3)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C27H37NO3/c1-18-7-6-10-21-16-23-24(25(29)27(18,21)2)22(26(30)31-23)17-28-13-11-20(12-14-28)15-19-8-4-3-5-9-19/h3-5,8-10,18,20,22-25,29H,6-7,11-17H2,1-2H3/p+1/t18-,22+,23+,24+,25+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=62.2105 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.605 g/mol | logS: -4.50369 | SlogP: 2.80897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116613 | Sterimol/B1: 2.89243 | Sterimol/B2: 3.07154 | Sterimol/B3: 4.77274 | |||
| Sterimol/B4: 8.97559 | Sterimol/L: 16.845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.358 | Positive charged surface: 473.23 | Negative charged surface: 189.128 | Volume: 439.5 | |||
| Hydrophobic surface: 542.588 | Hydrophilic surface: 119.77 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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