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PUBCHEM-ZINC05735919

 MMsINC code: MMs03365818
Type: Neutral
Formula: C20H29NO3
SMILES:   O(C(=O)C(O)(C(C)=C)c1ccccc1)C1CC(N(C)C(C1)C)(C)C
InChI:   InChI=1/C20H29NO3/c1-14(2)20(23,16-10-8-7-9-11-16)18(22)24-17-12-15(3)21(6)19(4,5)13-17/h7-11,15,17,23H,1,12-13H2,2-6H3/t15-,17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.456 g/mol  logS: -3.50915  SlogP: 3.5663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169233  Sterimol/B1: 2.64698  Sterimol/B2: 3.74541  Sterimol/B3: 5.6152
  Sterimol/B4: 6.78084  Sterimol/L: 15.1091 
 
 Surface and Volume Properties
  Accessible surface: 587.345  Positive charged surface: 382.548  Negative charged surface: 204.797  Volume: 345
  Hydrophobic surface: 462.698  Hydrophilic surface: 124.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03365819
PUBCHEM-ZINC05735919