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ACROSORGANICS-ZINC04099037 |
MMsINC code: MMs00016629 |
Type: Ionized Formula: C22H19O13-
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Potential Energy Epot(MMFF94)=90.4534 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 491.381 g/mol | logS: -2.59585 | SlogP: -2.43328 | Reactive groups: 0 | |||
Topological Properties | ||||||
Globularity: 0.0575862 | Sterimol/B1: 1.97695 | Sterimol/B2: 4.02427 | Sterimol/B3: 4.80125 | |||
Sterimol/B4: 8.09466 | Sterimol/L: 18.2267 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 630.846 | Positive charged surface: 365.197 | Negative charged surface: 265.649 | Volume: 383.25 | |||
Hydrophobic surface: 254.643 | Hydrophilic surface: 376.203 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 8 | Hydrogen bond acceptors: 11 | Acid groups: 2 | Basic groups: 0 | |||
Chiral centers: 5 | ||||||
Drug- and Lead-like Properties | ||||||
Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 |
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