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PUBCHEM-ZINC02006787 |
MMsINC code: MMs02846781 |
Type: Ionized Formula: C17H17N2O6-
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Potential Energy Epot(MMFF94)=21.6422 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 345.331 g/mol | logS: -3.76743 | SlogP: 0.5961 | Reactive groups: 0 | |||
Topological Properties | ||||||
Globularity: 0.0815729 | Sterimol/B1: 2.44923 | Sterimol/B2: 2.53811 | Sterimol/B3: 5.08573 | |||
Sterimol/B4: 8.57725 | Sterimol/L: 16.9162 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 583.195 | Positive charged surface: 300.133 | Negative charged surface: 283.062 | Volume: 312.125 | |||
Hydrophobic surface: 319.178 | Hydrophilic surface: 264.017 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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