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CHEMBRIDGE-ZINC04842625

 MMsINC code: MMs00799956
Type: Neutral
Formula: C16H25NO3
SMILES:   O1CCN(CC1)CCOc1cc(OC(CC)C)ccc1
InChI:   InChI=1/C16H25NO3/c1-3-14(2)20-16-6-4-5-15(13-16)19-12-9-17-7-10-18-11-8-17/h4-6,13-14H,3,7-12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.5312  SlogP: 2.5749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123233  Sterimol/B1: 2.72071  Sterimol/B2: 2.76131  Sterimol/B3: 5.55611
  Sterimol/B4: 7.44056  Sterimol/L: 14.2558 
 
 Surface and Volume Properties
  Accessible surface: 568.007  Positive charged surface: 445.531  Negative charged surface: 122.476  Volume: 292.375
  Hydrophobic surface: 504.901  Hydrophilic surface: 63.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00799957
CHEMBRIDGE-ZINC04842625