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| SMILES: | ClCC(=O)N1C2=C(N=C(NC2=O)N)NCC1CNc1ccc(cc1)C(=O)NC(CCC(=O)[O -])C(=O)[O-] |
| InChI: | InChI=1/C21H24ClN7O7/c22-7-14(30)29-12(9-25-17-16(29)19(34)28-21(23)27-17)8-24-11-3-1-10(2-4-11)18(33)26-13(20(35)36)5-6-15(31)32/h1-4,12-13,24H,5-9H2,(H,26,33)(H,31,32)(H,35,36)(H4,23,25,27,28,34)/p-2/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.0086 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 519.902 g/mol | logS: -4.11496 | SlogP: -3.8703 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0689666 | Sterimol/B1: 2.31176 | Sterimol/B2: 4.73887 | Sterimol/B3: 6.34683 | |||
| Sterimol/B4: 6.65862 | Sterimol/L: 20.395 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.783 | Positive charged surface: 416.477 | Negative charged surface: 344.305 | Volume: 437.25 | |||
| Hydrophobic surface: 240.165 | Hydrophilic surface: 520.618 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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