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| SMILES: | O=C(N1c2c(cc(cc2)C)C(CC1C)c1ccccc1)CCCC(=O)[O-] |
| InChI: | InChI=1/C22H25NO3/c1-15-11-12-20-19(13-15)18(17-7-4-3-5-8-17)14-16(2)23(20)21(24)9-6-10-22(25)26/h3-5,7-8,11-13,16,18H,6,9-10,14H2,1-2H3,(H,25,26)/p-1/t16-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=69.8257 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.438 g/mol | logS: -4.53211 | SlogP: 3.17232 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101624 | Sterimol/B1: 2.35365 | Sterimol/B2: 3.94149 | Sterimol/B3: 4.87539 | |||
| Sterimol/B4: 8.51795 | Sterimol/L: 17.7535 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.165 | Positive charged surface: 376.105 | Negative charged surface: 253.06 | Volume: 357 | |||
| Hydrophobic surface: 489.107 | Hydrophilic surface: 140.058 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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: 1 | ||||
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