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NCID-ZINC05022848 |
MMsINC code: MMs02429059 |
Type: Neutral Formula: C17H21N3O6
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Potential Energy Epot(MMFF94)=104.468 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 363.37 g/mol | logS: -2.23587 | SlogP: 0.2314 | Reactive groups: 0 | |||
Topological Properties | ||||||
Globularity: 0.063822 | Sterimol/B1: 2.88616 | Sterimol/B2: 3.47909 | Sterimol/B3: 4.22081 | |||
Sterimol/B4: 6.61406 | Sterimol/L: 19.4882 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 613.391 | Positive charged surface: 420.962 | Negative charged surface: 192.429 | Volume: 325.5 | |||
Hydrophobic surface: 355.152 | Hydrophilic surface: 258.239 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
Chiral centers: 4 | ||||||
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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