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| SMILES: | OC1CCC2C3CC([NH3+])c4cc(O)ccc4C3CCC12C |
| InChI: | InChI=1/C18H25NO2/c1-18-7-6-12-11-3-2-10(20)8-14(11)16(19)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,20-21H,4-7,9,19H2,1H3/p+1/t12-,13-,15+,16+,17+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=67.4262 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.411 g/mol | logS: -2.88354 | SlogP: 2.4452 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0934222 | Sterimol/B1: 2.0525 | Sterimol/B2: 3.55458 | Sterimol/B3: 4.81971 | |||
| Sterimol/B4: 5.98331 | Sterimol/L: 14.4786 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 500.306 | Positive charged surface: 374.742 | Negative charged surface: 125.564 | Volume: 296 | |||
| Hydrophobic surface: 338.537 | Hydrophilic surface: 161.769 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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