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| SMILES: | O1c2c(ccc(OCC(=O)NC(C(CC)C)C(=O)[O-])c2)C(=O)C(c2cc3OCCCOc3c c2)=C1C |
| InChI: | InChI=1/C27H29NO8/c1-4-15(2)25(27(31)32)28-23(29)14-35-18-7-8-19-21(13-18)36-16(3)24(26(19)30)17-6-9-20-22(12-17)34-11-5-10-33-20/h6-9,12-13,15,25H,4-5,10-11,14H2,1-3H3,(H,28,29)(H,31,32)/p-1/t15-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=126.251 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 494.52 g/mol | logS: -6.74202 | SlogP: 2.5138 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0298735 | Sterimol/B1: 2.4405 | Sterimol/B2: 3.44784 | Sterimol/B3: 5.02814 | |||
| Sterimol/B4: 7.67608 | Sterimol/L: 23.8884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.852 | Positive charged surface: 514.823 | Negative charged surface: 291.03 | Volume: 459.875 | |||
| Hydrophobic surface: 594.202 | Hydrophilic surface: 211.65 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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: 0 | ||||
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