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| SMILES: | Clc1cc(NC(=O)CC([NH2+]CCC[NH2+]C)C(=O)[O-])ccc1C |
| InChI: | InChI=1/C15H22ClN3O3/c1-10-4-5-11(8-12(10)16)19-14(20)9-13(15(21)22)18-7-3-6-17-2/h4-5,8,13,17-18H,3,6-7,9H2,1-2H3,(H,19,20)(H,21,22)/p+1/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=28.3732 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.82 g/mol | logS: -2.30681 | SlogP: -1.75778 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0215019 | Sterimol/B1: 2.52415 | Sterimol/B2: 2.89597 | Sterimol/B3: 2.90952 | |||
| Sterimol/B4: 8.59983 | Sterimol/L: 18.9116 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.542 | Positive charged surface: 402.338 | Negative charged surface: 211.205 | Volume: 312.125 | |||
| Hydrophobic surface: 428.524 | Hydrophilic surface: 185.018 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| 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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