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| SMILES: | O=C1NC(CC(=O)[O-])C(=O)N2C(CCC2)C(=O)NC(C(C)C)C(=O)NC(CC(C)C )C(=O)NC1Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/p-1/t21-,22+,23+,24-,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=98.4074 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 609.704 g/mol | logS: -5.59627 | SlogP: -0.50373 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.193945 | Sterimol/B1: 2.96073 | Sterimol/B2: 5.14479 | Sterimol/B3: 5.62893 | |||
| Sterimol/B4: 10.2893 | Sterimol/L: 16.5203 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 836.387 | Positive charged surface: 537.758 | Negative charged surface: 295.724 | Volume: 577.375 | |||
| Hydrophobic surface: 549.424 | Hydrophilic surface: 286.963 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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