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| SMILES: | O(C)c1cc2C34C(N(CC3)Cc2cc1O)CC(O)C=C4 |
| InChI: | InChI=1/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=91.5326 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 273.332 g/mol | logS: -1.88225 | SlogP: 1.8137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.176693 | Sterimol/B1: 2.27977 | Sterimol/B2: 3.53565 | Sterimol/B3: 4.14894 | |||
| Sterimol/B4: 7.35579 | Sterimol/L: 11.9169 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 475.049 | Positive charged surface: 371.587 | Negative charged surface: 103.462 | Volume: 258 | |||
| Hydrophobic surface: 340.049 | Hydrophilic surface: 135 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
