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| SMILES: | O1C2C(C(C[NH+](C(C(O)c3ccccc3)C)C)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C25H35NO4/c1-15-9-8-12-18-13-20-21(23(28)25(15,18)3)19(24(29)30-20)14-26(4)16(2)22(27)17-10-6-5-7-11-17/h5-7,10-12,15-16,19-23,27-28H,8-9,13-14H2,1-4H3/p+1/t15-,16-,19+,20+,21+,22+,23+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=95.6127 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.566 g/mol | logS: -3.62473 | SlogP: 2.0037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0870875 | Sterimol/B1: 2.08238 | Sterimol/B2: 3.71828 | Sterimol/B3: 3.85373 | |||
| Sterimol/B4: 7.30275 | Sterimol/L: 17.0724 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.775 | Positive charged surface: 473.701 | Negative charged surface: 175.074 | Volume: 426.625 | |||
| Hydrophobic surface: 481.757 | Hydrophilic surface: 167.018 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| 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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