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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C([NH3+])CO)C(=O)NC(CCCC[NH3+])C(=O)[O-] |
| InChI: | InChI=1/C18H28N4O6/c19-8-2-1-3-14(18(27)28)21-17(26)15(22-16(25)13(20)10-23)9-11-4-6-12(24)7-5-11/h4-7,13-15,23-24H,1-3,8-10,19-20H2,(H,21,26)(H,22,25)(H,27,28)/p+1/t13-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=27.6673 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.452 g/mol | logS: -1.3961 | SlogP: -4.33083 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543531 | Sterimol/B1: 2.39 | Sterimol/B2: 3.7775 | Sterimol/B3: 5.05676 | |||
| Sterimol/B4: 7.83644 | Sterimol/L: 19.458 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.337 | Positive charged surface: 492.308 | Negative charged surface: 182.029 | Volume: 375.5 | |||
| Hydrophobic surface: 347.95 | Hydrophilic surface: 326.387 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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