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| SMILES: | O1c2cc(ccc2OC1)CNC(=O)C(NC(=O)C1(CCCC1)c1ccccc1)CO |
| InChI: | InChI=1/C23H26N2O5/c26-14-18(21(27)24-13-16-8-9-19-20(12-16)30-15-29-19)25-22(28)23(10-4-5-11-23)17-6-2-1-3-7-17/h1-3,6-9,12,18,26H,4-5,10-11,13-15H2,(H,24,27)(H,25,28)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.11 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.47 g/mol | logS: -4.61745 | SlogP: 2.287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0482323 | Sterimol/B1: 2.47915 | Sterimol/B2: 2.79663 | Sterimol/B3: 4.45764 | |||
| Sterimol/B4: 8.27999 | Sterimol/L: 19.2605 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.293 | Positive charged surface: 451.79 | Negative charged surface: 228.503 | Volume: 389.5 | |||
| Hydrophobic surface: 527.694 | Hydrophilic surface: 152.599 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.