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| SMILES: | Oc1ccc(cc1)CC(N)C(=O)N1CCCC1C(=O)NCC(=O)NCC(O)=O |
| InChI: | InChI=1/C18H24N4O6/c19-13(8-11-3-5-12(23)6-4-11)18(28)22-7-1-2-14(22)17(27)21-9-15(24)20-10-16(25)26/h3-6,13-14,23H,1-2,7-10,19H2,(H,20,24)(H,21,27)(H,25,26)/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=103.319 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.412 g/mol | logS: -1.70926 | SlogP: -1.43003 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0450281 | Sterimol/B1: 2.60281 | Sterimol/B2: 3.6628 | Sterimol/B3: 4.15607 | |||
| Sterimol/B4: 7.62753 | Sterimol/L: 21.8459 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.561 | Positive charged surface: 439.944 | Negative charged surface: 227.617 | Volume: 358 | |||
| Hydrophobic surface: 355.319 | Hydrophilic surface: 312.242 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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: no related molecules available.