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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+/m1/s1 |
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Potential Energy Epot(MMFF94)=1000.96 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: 0.110402 | Sterimol/B1: 2.39096 | Sterimol/B2: 3.68931 | Sterimol/B3: 6.48631 | |||
| Sterimol/B4: 9.25869 | Sterimol/L: 16.2025 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.496 | Positive charged surface: 392.668 | Negative charged surface: 264.014 | Volume: 446.875 | |||
| Hydrophobic surface: 487.399 | Hydrophilic surface: 189.097 | |||||
| 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.