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| SMILES: | O=C1C(C(=O)\C=C\c2ccccc2)C(N(CCCCCC(=O)[O-])C1=O)c1ccc(N(C)C )cc1 |
| InChI: | InChI=1/C27H30N2O5/c1-28(2)21-15-13-20(14-16-21)25-24(22(30)17-12-19-9-5-3-6-10-19)26(33)27(34)29(25)18-8-4-7-11-23(31)32/h3,5-6,9-10,12-17,24-25H,4,7-8,11,18H2,1-2H3,(H,31,32)/p-1/b17-12+/t24-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=80.1859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.538 g/mol | logS: -4.93769 | SlogP: 2.5095 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0851597 | Sterimol/B1: 2.47699 | Sterimol/B2: 3.45448 | Sterimol/B3: 4.5026 | |||
| Sterimol/B4: 10.98 | Sterimol/L: 20.3265 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.143 | Positive charged surface: 489.611 | Negative charged surface: 270.532 | Volume: 458.625 | |||
| Hydrophobic surface: 558.632 | Hydrophilic surface: 201.511 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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