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| SMILES: | OC(=O)C1C2CC(C=C2)C1C(=O)NCCCC |
| InChI: | InChI=1/C13H19NO3/c1-2-3-6-14-12(15)10-8-4-5-9(7-8)11(10)13(16)17/h4-5,8-11H,2-3,6-7H2,1H3,(H,14,15)(H,16,17)/t8-,9+,10-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.6618 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 237.299 g/mol | logS: -1.14779 | SlogP: 1.4256 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0799836 | Sterimol/B1: 3.48679 | Sterimol/B2: 3.75635 | Sterimol/B3: 4.80184 | |||
| Sterimol/B4: 5.06554 | Sterimol/L: 14.513 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 472.035 | Positive charged surface: 341.635 | Negative charged surface: 130.4 | Volume: 237.875 | |||
| Hydrophobic surface: 312.267 | Hydrophilic surface: 159.768 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules
