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| SMILES: | O1c2cc(N3C(=O)C4C(c5[nH]c6c(cc(cc6)C)c5C5C4CC(CC5)C(C)(C)C)C 3=O)ccc2OC1 |
| InChI: | InChI=1/C30H32N2O4/c1-15-5-9-21-20(11-15)24-18-8-6-16(30(2,3)4)12-19(18)25-26(27(24)31-21)29(34)32(28(25)33)17-7-10-22-23(13-17)36-14-35-22/h5,7,9-11,13,16,18-19,25-26,31H,6,8,12,14H2,1-4H3/t16-,18-,19-,25+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=146.983 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.596 g/mol | logS: -8.75474 | SlogP: 6.03782 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0439742 | Sterimol/B1: 2.81294 | Sterimol/B2: 3.32203 | Sterimol/B3: 4.13642 | |||
| Sterimol/B4: 11.9737 | Sterimol/L: 18.614 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.256 | Positive charged surface: 473.05 | Negative charged surface: 262.133 | Volume: 462.25 | |||
| Hydrophobic surface: 563.893 | Hydrophilic surface: 176.363 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.