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| SMILES: | Oc1ccc(cc1)C(NC(=O)C([NH3+])CC(C)C)C(=O)N |
| InChI: | InChI=1/C14H21N3O3/c1-8(2)7-11(15)14(20)17-12(13(16)19)9-3-5-10(18)6-4-9/h3-6,8,11-12,18H,7,15H2,1-2H3,(H2,16,19)(H,17,20)/p+1/t11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=47.4112 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.348 g/mol | logS: -2.67401 | SlogP: -0.2131 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155685 | Sterimol/B1: 2.65965 | Sterimol/B2: 2.9558 | Sterimol/B3: 4.7175 | |||
| Sterimol/B4: 6.70716 | Sterimol/L: 14.4226 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.621 | Positive charged surface: 368.106 | Negative charged surface: 172.515 | Volume: 280.75 | |||
| Hydrophobic surface: 277.947 | Hydrophilic surface: 262.674 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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