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| SMILES: | O(C)c1c(OC)c2C=3C(=CC(=O)C(NCC(O)c4ccccc4)=CC=3)C(NC(=O)C)CC c2cc1OC |
| InChI: | InChI=1/C29H32N2O6/c1-17(32)31-22-12-10-19-14-26(35-2)28(36-3)29(37-4)27(19)20-11-13-23(24(33)15-21(20)22)30-16-25(34)18-8-6-5-7-9-18/h5-9,11,13-15,22,25,34H,10,12,16H2,1-4H3,(H,30,33)(H,31,32)/t22-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=218.07 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 504.583 g/mol | logS: -5.48983 | SlogP: 3.35837 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.127029 | Sterimol/B1: 2.01663 | Sterimol/B2: 2.75079 | Sterimol/B3: 6.6551 | |||
| Sterimol/B4: 10.8575 | Sterimol/L: 19.3458 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.481 | Positive charged surface: 559.56 | Negative charged surface: 232.921 | Volume: 481.875 | |||
| Hydrophobic surface: 646.9 | Hydrophilic surface: 145.581 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.