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| SMILES: | Oc1cccc(C)c1C(=O)CC1[NH+](CCC1)CCCNC(=O)CCCCC |
| InChI: | InChI=1/C22H34N2O3/c1-3-4-5-12-21(27)23-13-8-15-24-14-7-10-18(24)16-20(26)22-17(2)9-6-11-19(22)25/h6,9,11,18,25H,3-5,7-8,10,12-16H2,1-2H3,(H,23,27)/p+1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.1128 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.533 g/mol | logS: -4.23869 | SlogP: 2.40732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0372785 | Sterimol/B1: 2.87732 | Sterimol/B2: 4.42488 | Sterimol/B3: 4.63315 | |||
| Sterimol/B4: 7.68442 | Sterimol/L: 21.0079 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.047 | Positive charged surface: 548.96 | Negative charged surface: 184.087 | Volume: 403.75 | |||
| Hydrophobic surface: 586.439 | Hydrophilic surface: 146.608 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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