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| SMILES: | O1CC[NH+](CC1)C(CNC(=O)C(=O)NCCC=1CCCCC=1)c1cc2OCOc2cc1 |
| InChI: | InChI=1/C23H31N3O5/c27-22(24-9-8-17-4-2-1-3-5-17)23(28)25-15-19(26-10-12-29-13-11-26)18-6-7-20-21(14-18)31-16-30-20/h4,6-7,14,19H,1-3,5,8-13,15-16H2,(H,24,27)(H,25,28)/p+1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.9434 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.525 g/mol | logS: -3.79101 | SlogP: 0.5899 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0446095 | Sterimol/B1: 2.57639 | Sterimol/B2: 3.1362 | Sterimol/B3: 5.08954 | |||
| Sterimol/B4: 6.55688 | Sterimol/L: 22.4178 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.146 | Positive charged surface: 581.789 | Negative charged surface: 152.358 | Volume: 419.375 | |||
| Hydrophobic surface: 568.108 | Hydrophilic surface: 166.038 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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