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| SMILES: | OC(=O)C(NC(=O)C12CC3CC(C1)CC(C2)C3)CC(=O)N |
| InChI: | InChI=1/C15H22N2O4/c16-12(18)4-11(13(19)20)17-14(21)15-5-8-1-9(6-15)3-10(2-8)7-15/h8-11H,1-7H2,(H2,16,18)(H,17,21)(H,19,20)/t8-,9+,10-,11-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.2849 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.351 g/mol | logS: -3.3173 | SlogP: 0.6476 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137712 | Sterimol/B1: 3.50337 | Sterimol/B2: 3.86311 | Sterimol/B3: 4.2169 | |||
| Sterimol/B4: 5.86608 | Sterimol/L: 12.6092 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.288 | Positive charged surface: 362.551 | Negative charged surface: 128.736 | Volume: 269.875 | |||
| Hydrophobic surface: 289.247 | Hydrophilic surface: 202.041 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
