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| SMILES: | P(OCC)(OCC)(=O)C/C(/O)=C\1/C(=O)C(N(Cc2ccccc2)C/1=O)CCCCNC(O C(C)(C)C)=O |
| InChI: | InChI=1/C26H39N2O8P/c1-6-34-37(33,35-7-2)18-21(29)22-23(30)20(15-11-12-16-27-25(32)36-26(3,4)5)28(24(22)31)17-19-13-9-8-10-14-19/h8-10,13-14,20,29H,6-7,11-12,15-18H2,1-5H3,(H,27,32)/b22-21-/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=93.3132 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 538.578 g/mol | logS: -4.60629 | SlogP: 3.9359 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0728939 | Sterimol/B1: 2.42427 | Sterimol/B2: 5.90503 | Sterimol/B3: 7.85518 | |||
| Sterimol/B4: 8.33049 | Sterimol/L: 23.2407 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 895.522 | Positive charged surface: 608.283 | Negative charged surface: 287.239 | Volume: 512.5 | |||
| Hydrophobic surface: 643.32 | Hydrophilic surface: 252.202 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
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