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| SMILES: | O(Cc1ccccc1)c1ccc(cc1OC)C([NH+]1CCCC1C(O)=O)c1ncccc1 |
| InChI: | InChI=1/C25H26N2O4/c1-30-23-16-19(12-13-22(23)31-17-18-8-3-2-4-9-18)24(20-10-5-6-14-26-20)27-15-7-11-21(27)25(28)29/h2-6,8-10,12-14,16,21,24H,7,11,15,17H2,1H3,(H,28,29)/p+1/t21-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=102.748 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.501 g/mol | logS: -4.3115 | SlogP: 3.2524 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.15992 | Sterimol/B1: 2.20522 | Sterimol/B2: 5.08229 | Sterimol/B3: 7.05108 | |||
| Sterimol/B4: 8.21978 | Sterimol/L: 17.9509 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.745 | Positive charged surface: 499.668 | Negative charged surface: 222.077 | Volume: 417 | |||
| Hydrophobic surface: 631.318 | Hydrophilic surface: 90.427 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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