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| SMILES: | O=C1c2c(ccc(c2)C(=O)NC(C(=O)NC2CCCC2)CO)C(=O)c2c1cccc2 |
| InChI: | InChI=1/C23H22N2O5/c26-12-19(23(30)24-14-5-1-2-6-14)25-22(29)13-9-10-17-18(11-13)21(28)16-8-4-3-7-15(16)20(17)27/h3-4,7-11,14,19,26H,1-2,5-6,12H2,(H,24,30)(H,25,29)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=98.7933 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.438 g/mol | logS: -4.95708 | SlogP: 1.6115 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0388435 | Sterimol/B1: 3.35235 | Sterimol/B2: 3.67228 | Sterimol/B3: 4.60121 | |||
| Sterimol/B4: 5.21879 | Sterimol/L: 21.8088 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.04 | Positive charged surface: 430.153 | Negative charged surface: 259.887 | Volume: 375.25 | |||
| Hydrophobic surface: 500.754 | Hydrophilic surface: 189.286 | |||||
| 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.