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| SMILES: | O1c2cc(ccc2OC1)C1Nc2c(C3C1C1CC3CC1)cccc2C(=O)[O-] |
| InChI: | InChI=1/C22H21NO4/c24-22(25)15-3-1-2-14-18-11-4-5-12(8-11)19(18)20(23-21(14)15)13-6-7-16-17(9-13)27-10-26-16/h1-3,6-7,9,11-12,18-20,23H,4-5,8,10H2,(H,24,25)/p-1/t11-,12+,18+,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=95.312 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.405 g/mol | logS: -5.5784 | SlogP: 3.1708 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.162342 | Sterimol/B1: 3.93105 | Sterimol/B2: 4.31179 | Sterimol/B3: 5.21341 | |||
| Sterimol/B4: 6.77361 | Sterimol/L: 14.8898 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.911 | Positive charged surface: 357.869 | Negative charged surface: 198.042 | Volume: 336 | |||
| Hydrophobic surface: 425.461 | Hydrophilic surface: 130.45 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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