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| SMILES: | O(C)c1cc(NC(=O)c2cc(C(=O)NC3CCN(CC3)C(OCC)=O)c(cc2)CO)ccc1OC |
| InChI: | InChI=1/C25H31N3O7/c1-4-35-25(32)28-11-9-18(10-12-28)26-24(31)20-13-16(5-6-17(20)15-29)23(30)27-19-7-8-21(33-2)22(14-19)34-3/h5-8,13-14,18,29H,4,9-12,15H2,1-3H3,(H,26,31)(H,27,30) |
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Potential Energy Epot(MMFF94)=100.693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.537 g/mol | logS: -4.39577 | SlogP: 3.0655 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0581568 | Sterimol/B1: 2.22041 | Sterimol/B2: 3.84755 | Sterimol/B3: 6.76826 | |||
| Sterimol/B4: 11.1194 | Sterimol/L: 21.6909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 824.835 | Positive charged surface: 624.12 | Negative charged surface: 200.714 | Volume: 455.875 | |||
| Hydrophobic surface: 636.222 | Hydrophilic surface: 188.613 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.