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PUBCHEM-ZINC04480354

 MMsINC code: MMs03125176
Type: Ionized
Formula: C21H34NO3+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+]2CCCCC2CO)C1=O
InChI:   InChI=1/C21H33NO3/c1-14-6-5-8-21(2)11-19-16(10-18(14)21)17(20(24)25-19)12-22-9-4-3-7-15(22)13-23/h15-19,23H,1,3-13H2,2H3/p+1/t15-,16+,17+,18+,19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.507 g/mol  logS: -3.81325  SlogP: 1.7303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139722  Sterimol/B1: 1.969  Sterimol/B2: 4.2203  Sterimol/B3: 4.46213
  Sterimol/B4: 7.06713  Sterimol/L: 15.5793 
 
 Surface and Volume Properties
  Accessible surface: 582.834  Positive charged surface: 450.673  Negative charged surface: 132.16  Volume: 362.625
  Hydrophobic surface: 437.852  Hydrophilic surface: 144.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs03125175
PUBCHEM-ZINC04480354