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| SMILES: | O1c2c(ccc(OC(=O)CCCNC(OCc3ccccc3)=O)c2)C(=CC1=O)CCC |
| InChI: | InChI=1/C24H25NO6/c1-2-7-18-14-23(27)31-21-15-19(11-12-20(18)21)30-22(26)10-6-13-25-24(28)29-16-17-8-4-3-5-9-17/h3-5,8-9,11-12,14-15H,2,6-7,10,13,16H2,1H3,(H,25,28) |
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Potential Energy Epot(MMFF94)=68.5913 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.465 g/mol | logS: -6.57898 | SlogP: 4.6675 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0339671 | Sterimol/B1: 3.09552 | Sterimol/B2: 3.29635 | Sterimol/B3: 5.21678 | |||
| Sterimol/B4: 6.55653 | Sterimol/L: 24.5425 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.694 | Positive charged surface: 475.148 | Negative charged surface: 292.546 | Volume: 403.5 | |||
| Hydrophobic surface: 574.769 | Hydrophilic surface: 192.925 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.