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| SMILES: | O=C(NCc1cc(ccc1)CNC(=O)CCC(=O)[O-])CCC(=O)[O-] |
| InChI: | InChI=1/C16H20N2O6/c19-13(4-6-15(21)22)17-9-11-2-1-3-12(8-11)10-18-14(20)5-7-16(23)24/h1-3,8H,4-7,9-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/p-2 |
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Potential Energy Epot(MMFF94)=6.59024 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.328 g/mol | logS: -1.7174 | SlogP: -1.488 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0614449 | Sterimol/B1: 2.097 | Sterimol/B2: 2.38389 | Sterimol/B3: 4.89519 | |||
| Sterimol/B4: 8.85869 | Sterimol/L: 18.323 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.95 | Positive charged surface: 363.106 | Negative charged surface: 264.844 | Volume: 306 | |||
| Hydrophobic surface: 327.275 | Hydrophilic surface: 300.675 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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: 1 | ||||
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