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CHEMBRIDGE-ZINC04842400

 MMsINC code: MMs00799708
Type: Neutral
Formula: C17H25NO3
SMILES:   O1CCN(CC1)CCCCOc1ccccc1OCC=C
InChI:   InChI=1/C17H25NO3/c1-2-12-20-16-7-3-4-8-17(16)21-13-6-5-9-18-10-14-19-15-11-18/h2-4,7-8H,1,5-6,9-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.57478  SlogP: 2.7426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272963  Sterimol/B1: 2.56342  Sterimol/B2: 2.60766  Sterimol/B3: 3.66416
  Sterimol/B4: 9.13369  Sterimol/L: 17.7296 
 
 Surface and Volume Properties
  Accessible surface: 606.943  Positive charged surface: 455.194  Negative charged surface: 151.749  Volume: 308.625
  Hydrophobic surface: 519.641  Hydrophilic surface: 87.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00799709
CHEMBRIDGE-ZINC04842400