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| SMILES: | Fc1cc(NC(=O)CC([NH2+]CCC[NH+](C)C)C(=O)[O-])ccc1 |
| InChI: | InChI=1/C15H22FN3O3/c1-19(2)8-4-7-17-13(15(21)22)10-14(20)18-12-6-3-5-11(16)9-12/h3,5-6,9,13,17H,4,7-8,10H2,1-2H3,(H,18,20)(H,21,22)/p+1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.3964 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.365 g/mol | logS: -1.83798 | SlogP: -2.6292 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0341263 | Sterimol/B1: 2.39677 | Sterimol/B2: 3.60304 | Sterimol/B3: 4.10987 | |||
| Sterimol/B4: 7.88109 | Sterimol/L: 17.9214 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.295 | Positive charged surface: 406.459 | Negative charged surface: 182.837 | Volume: 302.75 | |||
| Hydrophobic surface: 409.829 | Hydrophilic surface: 179.466 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 2 | |||
| 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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