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| SMILES: | O(C)c1cc2C3[NH+](CC(O)(C(C3)CC)c3ccccc3)CCc2cc1OC |
| InChI: | InChI=1/C23H29NO3/c1-4-17-13-20-19-14-22(27-3)21(26-2)12-16(19)10-11-24(20)15-23(17,25)18-8-6-5-7-9-18/h5-9,12,14,17,20,25H,4,10-11,13,15H2,1-3H3/p+1/t17-,20+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.727 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.497 g/mol | logS: -4.3513 | SlogP: 2.91057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0703605 | Sterimol/B1: 2.4362 | Sterimol/B2: 2.63598 | Sterimol/B3: 4.62496 | |||
| Sterimol/B4: 8.10669 | Sterimol/L: 18.6474 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.587 | Positive charged surface: 491.927 | Negative charged surface: 148.66 | Volume: 383.625 | |||
| Hydrophobic surface: 570.868 | Hydrophilic surface: 69.719 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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