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| SMILES: | O1C(CO)C(NC(=O)C(\N=C/c2ccc(O)cc2)Cc2ccc(OC)cc2)C([O-])C1n1c 2ncnc(N(C)C)c2nc1 |
| InChI: | InChI=1/C29H32N7O6/c1-35(2)26-24-27(32-15-31-26)36(16-33-24)29-25(39)23(22(14-37)42-29)34-28(40)21(12-17-6-10-20(41-3)11-7-17)30-13-18-4-8-19(38)9-5-18/h4-11,13,15-16,21-23,25,29,37-38H,12,14H2,1-3H3,(H,34,40)/q-1/b30-13-/t21-,22+,23-,25+,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=146.78 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 574.618 g/mol | logS: -5.02886 | SlogP: 1.60597 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112416 | Sterimol/B1: 3.45659 | Sterimol/B2: 4.24063 | Sterimol/B3: 6.09716 | |||
| Sterimol/B4: 8.57743 | Sterimol/L: 22.2064 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 874.332 | Positive charged surface: 636.485 | Negative charged surface: 237.846 | Volume: 534.5 | |||
| Hydrophobic surface: 628.023 | Hydrophilic surface: 246.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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