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| SMILES: | o1cccc1CCNC(=O)c1cc(C23CC4CC(C2)CC(C3)C4)c(OC)cc1 |
| InChI: | InChI=1/C24H29NO3/c1-27-22-5-4-19(23(26)25-7-6-20-3-2-8-28-20)12-21(22)24-13-16-9-17(14-24)11-18(10-16)15-24/h2-5,8,12,16-18H,6-7,9-11,13-15H2,1H3,(H,25,26)/t16-,17+,18-,24- |
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Potential Energy Epot(MMFF94)=99.8382 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.5 g/mol | logS: -7.65366 | SlogP: 4.72847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0465535 | Sterimol/B1: 1.969 | Sterimol/B2: 3.63246 | Sterimol/B3: 3.64104 | |||
| Sterimol/B4: 9.05688 | Sterimol/L: 19.3505 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.802 | Positive charged surface: 466.375 | Negative charged surface: 190.427 | Volume: 378 | |||
| Hydrophobic surface: 602.87 | Hydrophilic surface: 53.932 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.