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| SMILES: | O=C1N(C(C(C)C)C(=O)NC(CCCNC(OCc2ccccc2)=O)C(OCC)=O)C(=O)c2c1 cccc2 |
| InChI: | InChI=1/C28H33N3O7/c1-4-37-27(35)22(15-10-16-29-28(36)38-17-19-11-6-5-7-12-19)30-24(32)23(18(2)3)31-25(33)20-13-8-9-14-21(20)26(31)34/h5-9,11-14,18,22-23H,4,10,15-17H2,1-3H3,(H,29,36)(H,30,32)/t22-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.076 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 523.586 g/mol | logS: -5.99426 | SlogP: 3.3281 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.050541 | Sterimol/B1: 2.23349 | Sterimol/B2: 3.96194 | Sterimol/B3: 4.62031 | |||
| Sterimol/B4: 12.6515 | Sterimol/L: 23.021 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 889.463 | Positive charged surface: 554.708 | Negative charged surface: 334.755 | Volume: 499.625 | |||
| Hydrophobic surface: 661.052 | Hydrophilic surface: 228.411 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.