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| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)[O-])CO |
| InChI: | InChI=1/C18H28N4O6/c19-8-2-1-3-14(18(27)28)21-17(26)15(10-23)22-16(25)13(20)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)=58.4464 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: 0.0686178 | Sterimol/B1: 2.72557 | Sterimol/B2: 3.60022 | Sterimol/B3: 5.82001 | |||
| Sterimol/B4: 6.82181 | Sterimol/L: 20.8965 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.328 | Positive charged surface: 490.389 | Negative charged surface: 205.938 | Volume: 375.375 | |||
| Hydrophobic surface: 360.323 | Hydrophilic surface: 336.005 | |||||
| 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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