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CHEMBRIDGE-ZINC04842094

 MMsINC code: MMs00799365
Type: Neutral
Formula: C17H25NO3
SMILES:   O1C(CN(CC1C)CCOc1ccccc1OCC=C)C
InChI:   InChI=1/C17H25NO3/c1-4-10-19-16-7-5-6-8-17(16)20-11-9-18-12-14(2)21-15(3)13-18/h4-8,14-15H,1,9-13H2,2-3H3/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.82566  SlogP: 2.7394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126461  Sterimol/B1: 2.34896  Sterimol/B2: 4.38168  Sterimol/B3: 6.24541
  Sterimol/B4: 7.92422  Sterimol/L: 13.5697 
 
 Surface and Volume Properties
  Accessible surface: 603.657  Positive charged surface: 429.094  Negative charged surface: 174.563  Volume: 304.125
  Hydrophobic surface: 481.09  Hydrophilic surface: 122.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00799366
CHEMBRIDGE-ZINC04842094