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| SMILES: | ClC=1NOC(C=1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)NC(C(=O)[ O-])C1ONC(Cl)=C1 |
| InChI: | InChI=1/C25H22Cl2N4O7/c26-19-9-17(37-30-19)21(23(32)28-22(24(33)34)18-10-20(27)31-38-18)29-25(35)36-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-10,16-18,21-22,30-31H,11H2,(H,28,32)(H,29,35)(H,33,34)/p-1/t17-,18+,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=104.747 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 560.37 g/mol | logS: -7.28426 | SlogP: 1.3134 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.035595 | Sterimol/B1: 2.93862 | Sterimol/B2: 4.19755 | Sterimol/B3: 7.01426 | |||
| Sterimol/B4: 7.6499 | Sterimol/L: 21.2014 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 828.841 | Positive charged surface: 375.689 | Negative charged surface: 443.198 | Volume: 468 | |||
| Hydrophobic surface: 561.661 | Hydrophilic surface: 267.18 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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