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PUBCHEM-ZINC00388129 |
MMsINC code: MMs02671118 |
Type: Ionized Formula: C17H21O3-
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Potential Energy Epot(MMFF94)=71.4074 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 273.352 g/mol | logS: -4.44565 | SlogP: 2.15237 | Reactive groups: 0 | |||
Topological Properties | ||||||
Globularity: 0.176908 | Sterimol/B1: 2.06761 | Sterimol/B2: 3.80669 | Sterimol/B3: 5.39348 | |||
Sterimol/B4: 5.70333 | Sterimol/L: 13.0239 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 455.266 | Positive charged surface: 288.3 | Negative charged surface: 166.967 | Volume: 273 | |||
Hydrophobic surface: 315.633 | Hydrophilic surface: 139.633 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
Chiral centers: 3 | ||||||
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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