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| SMILES: | Clc1c2n(c3c(c4c(c5c6c([nH]c35)c(Cl)ccc6)C(=O)NC4=O)c2ccc1)C1 OC(CO)C(OC)C(O)C1O |
| InChI: | InChI=1/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23+,24-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=139.641 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 570.385 g/mol | logS: -7.3837 | SlogP: 3.3414 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139224 | Sterimol/B1: 3.49795 | Sterimol/B2: 6.39909 | Sterimol/B3: 6.50969 | |||
| Sterimol/B4: 8.66901 | Sterimol/L: 15.7056 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.281 | Positive charged surface: 385.886 | Negative charged surface: 288.323 | Volume: 466.5 | |||
| Hydrophobic surface: 467.13 | Hydrophilic surface: 229.151 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.