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| SMILES: | Brc1ccccc1C(=O)NC1C=C(CC(OC(=O)Nc2ccccc2)C1O)C(=O)NC(CC(C)C) C(=O)N |
| InChI: | InChI=1/C27H31BrN4O6/c1-15(2)12-21(24(29)34)32-25(35)16-13-20(31-26(36)18-10-6-7-11-19(18)28)23(33)22(14-16)38-27(37)30-17-8-4-3-5-9-17/h3-11,13,15,20-23,33H,12,14H2,1-2H3,(H2,29,34)(H,30,37)(H,31,36)(H,32,35)/t20-,21-,22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=113.606 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 587.471 g/mol | logS: -7.04883 | SlogP: 2.872 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.25881 | Sterimol/B1: 2.38214 | Sterimol/B2: 6.68104 | Sterimol/B3: 7.86509 | |||
| Sterimol/B4: 11.0929 | Sterimol/L: 16.3447 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 875.554 | Positive charged surface: 491.102 | Negative charged surface: 384.452 | Volume: 507.125 | |||
| Hydrophobic surface: 599.82 | Hydrophilic surface: 275.734 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.