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| SMILES: | P(O)(O)(=O)C(P(O)(O)=O)(O)CC[NH2+]CCCCc1ccccc1 |
| InChI: | InChI=1/C13H23NO7P2/c15-13(22(16,17)18,23(19,20)21)9-11-14-10-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,14-15H,4-5,8-11H2,(H2,16,17,18)(H2,19,20,21)/p+1 |
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Potential Energy Epot(MMFF94)=-71.9552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.283 g/mol | logS: -0.65156 | SlogP: -2.17613 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0433482 | Sterimol/B1: 2.95103 | Sterimol/B2: 4.06453 | Sterimol/B3: 4.34067 | |||
| Sterimol/B4: 4.95424 | Sterimol/L: 19.8345 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.125 | Positive charged surface: 406.722 | Negative charged surface: 219.404 | Volume: 321.5 | |||
| Hydrophobic surface: 338.632 | Hydrophilic surface: 287.493 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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