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| SMILES: | O(CC)c1cc2c(cc1O)C([NH3+])CC1C3CCC(O)C3(CCC12)C |
| InChI: | InChI=1/C20H29NO3/c1-3-24-18-10-12-11-6-7-20(2)15(4-5-19(20)23)13(11)8-16(21)14(12)9-17(18)22/h9-11,13,15-16,19,22-23H,3-8,21H2,1-2H3/p+1/t11-,13+,15+,16-,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=81.2816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.464 g/mol | logS: -3.26113 | SlogP: 2.8439 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0855704 | Sterimol/B1: 2.57518 | Sterimol/B2: 3.83394 | Sterimol/B3: 3.92536 | |||
| Sterimol/B4: 7.96941 | Sterimol/L: 15.6506 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.582 | Positive charged surface: 446.985 | Negative charged surface: 128.597 | Volume: 338.375 | |||
| Hydrophobic surface: 400.387 | Hydrophilic surface: 175.195 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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