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| SMILES: | P(OCC1OC(N2C=CC(=O)NC2=O)CC1)(OCOC(=O)C[NH+]1CCCCC1)(OCOC(=O )C[NH+]1CCCCC1)=O |
| InChI: | InChI=1/C25H39N4O11P/c30-21-9-14-29(25(33)26-21)22-8-7-20(40-22)17-37-41(34,38-18-35-23(31)15-27-10-3-1-4-11-27)39-19-36-24(32)16-28-12-5-2-6-13-28/h9,14,20,22H,1-8,10-13,15-19H2,(H,26,30,33)/p+2/t20-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=-24.7479 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 604.594 g/mol | logS: -2.64085 | SlogP: -2.2163 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0814297 | Sterimol/B1: 3.02115 | Sterimol/B2: 3.47293 | Sterimol/B3: 7.19032 | |||
| Sterimol/B4: 13.2602 | Sterimol/L: 22.274 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 977.581 | Positive charged surface: 724.366 | Negative charged surface: 253.215 | Volume: 544.625 | |||
| Hydrophobic surface: 673.43 | Hydrophilic surface: 304.151 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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