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| SMILES: | O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(C(C)C)C(=O)NNC(=O)c1ccc2 c(cccc2)c1O |
| InChI: | InChI=1/C31H30N4O6/c1-18(2)26(31(40)35-34-30(39)24-17-14-19-8-4-5-9-22(19)27(24)36)33-29(38)23-10-6-7-11-25(23)32-28(37)20-12-15-21(41-3)16-13-20/h4-18,26,36H,1-3H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t26-/m0/s1 |
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Potential Energy Epot(MMFF94)=191.667 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 554.603 g/mol | logS: -8.02302 | SlogP: 4.0219 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0342425 | Sterimol/B1: 3.1439 | Sterimol/B2: 5.65594 | Sterimol/B3: 6.99028 | |||
| Sterimol/B4: 7.84572 | Sterimol/L: 24.8173 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 893.867 | Positive charged surface: 523.533 | Negative charged surface: 357.256 | Volume: 517.5 | |||
| Hydrophobic surface: 691.249 | Hydrophilic surface: 202.618 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.