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| SMILES: | O(Cc1ccccc1)C(=O)N(C(CCCCN)C(=O)NC(C(O)=O)C)C(OCc1ccccc1)=O |
| InChI: | InChI=1/C25H31N3O7/c1-18(23(30)31)27-22(29)21(14-8-9-15-26)28(24(32)34-16-19-10-4-2-5-11-19)25(33)35-17-20-12-6-3-7-13-20/h2-7,10-13,18,21H,8-9,14-17,26H2,1H3,(H,27,29)(H,30,31)/t18-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.2319 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.537 g/mol | logS: -4.52616 | SlogP: 3.5817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.210365 | Sterimol/B1: 2.39382 | Sterimol/B2: 4.76321 | Sterimol/B3: 5.61418 | |||
| Sterimol/B4: 12.3235 | Sterimol/L: 18.4912 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 827.401 | Positive charged surface: 529.847 | Negative charged surface: 297.554 | Volume: 464 | |||
| Hydrophobic surface: 566.819 | Hydrophilic surface: 260.582 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.