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| SMILES: | Fc1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)N3CC(O)CC3)C2(CO)C)C)=O)ccc 1 |
| InChI: | InChI=1/C26H37FN2O6/c1-25-10-8-22(35-24(34)28-17-5-3-4-16(27)12-17)26(2,15-30)21(25)7-6-20(32)19(25)13-23(33)29-11-9-18(31)14-29/h3-5,12,18-22,30-32H,6-11,13-15H2,1-2H3,(H,28,34)/t18-,19-,20-,21-,22-,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=209.823 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 492.588 g/mol | logS: -3.77733 | SlogP: 2.9119 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0635993 | Sterimol/B1: 2.53277 | Sterimol/B2: 3.98548 | Sterimol/B3: 5.75773 | |||
| Sterimol/B4: 6.4375 | Sterimol/L: 22.6248 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.202 | Positive charged surface: 530.522 | Negative charged surface: 220.68 | Volume: 456.75 | |||
| Hydrophobic surface: 533.693 | Hydrophilic surface: 217.509 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.