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| SMILES: | O(C(=O)CNC(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)(C)C)Cc1ccccc1)CC |
| InChI: | InChI=1/C25H31N3O6/c1-4-33-21(29)16-26-22(30)20(15-18-11-7-5-8-12-18)27-23(31)25(2,3)28-24(32)34-17-19-13-9-6-10-14-19/h5-14,20H,4,15-17H2,1-3H3,(H,26,30)(H,27,31)(H,28,32)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=108.539 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.538 g/mol | logS: -5.17214 | SlogP: 2.36457 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0956146 | Sterimol/B1: 3.46424 | Sterimol/B2: 4.54727 | Sterimol/B3: 5.1889 | |||
| Sterimol/B4: 11.0628 | Sterimol/L: 20.7767 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.171 | Positive charged surface: 512.478 | Negative charged surface: 292.693 | Volume: 454.75 | |||
| Hydrophobic surface: 609.15 | Hydrophilic surface: 196.021 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.