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| SMILES: | Oc1ccc(cc1)CCC(=O)NNC(=O)C1C2CC(C=C2)C1C(O)=O |
| InChI: | InChI=1/C18H20N2O5/c21-13-6-1-10(2-7-13)3-8-14(22)19-20-17(23)15-11-4-5-12(9-11)16(15)18(24)25/h1-2,4-7,11-12,15-16,21H,3,8-9H2,(H,19,22)(H,20,23)(H,24,25)/t11-,12+,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.9815 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.367 g/mol | logS: -1.73742 | SlogP: 0.99507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.046948 | Sterimol/B1: 2.47643 | Sterimol/B2: 3.98413 | Sterimol/B3: 5.01778 | |||
| Sterimol/B4: 5.15062 | Sterimol/L: 19.4986 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.118 | Positive charged surface: 381.098 | Negative charged surface: 222.02 | Volume: 315.125 | |||
| Hydrophobic surface: 354.774 | Hydrophilic surface: 248.344 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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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