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| SMILES: | O1C(C[NH3+])C(OC)C(O)C([NH3+])C1OC1C(O)C(O)C([NH3+])CC1[NH3+ ] |
| InChI: | InChI=1/C13H28N4O6/c1-21-12-6(3-14)22-13(7(17)9(12)19)23-11-5(16)2-4(15)8(18)10(11)20/h4-13,18-20H,2-3,14-17H2,1H3/p+4/t4-,5+,6-,7+,8-,9-,10-,11+,12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=136.778 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.421 g/mol | logS: 1.5411 | SlogP: -7.3287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123067 | Sterimol/B1: 2.58666 | Sterimol/B2: 3.15134 | Sterimol/B3: 5.11288 | |||
| Sterimol/B4: 6.70847 | Sterimol/L: 14.5535 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 562.111 | Positive charged surface: 530.042 | Negative charged surface: 32.0692 | Volume: 319.75 | |||
| Hydrophobic surface: 244.434 | Hydrophilic surface: 317.677 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 10 | ||||||
| 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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