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CHEMBRIDGE-ZINC04842048

 MMsINC code: MMs00799316
Type: Ionized
Formula: C19H30NO3+
SMILES:   O(CCOCC[NH+]1CC(CC(C1)C)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C19H29NO3/c1-15-11-16(2)14-20(13-15)7-8-22-9-10-23-19-6-4-5-18(12-19)17(3)21/h4-6,12,15-16H,7-11,13-14H2,1-3H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.453 g/mol  logS: -2.92136  SlogP: 1.8454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179971  Sterimol/B1: 2.83564  Sterimol/B2: 3.84504  Sterimol/B3: 4.95851
  Sterimol/B4: 7.30445  Sterimol/L: 14.6994 
 
 Surface and Volume Properties
  Accessible surface: 595.061  Positive charged surface: 459.184  Negative charged surface: 135.877  Volume: 345
  Hydrophobic surface: 511.341  Hydrophilic surface: 83.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00799315
CHEMBRIDGE-ZINC04842048