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CHEMBRIDGE-ZINC04841761

 MMsINC code: MMs00799001
Type: Neutral
Formula: C16H25NO3
SMILES:   O1CCN(CC1)CCOc1ccc(OCCCC)cc1
InChI:   InChI=1/C16H25NO3/c1-2-3-11-19-15-4-6-16(7-5-15)20-14-10-17-8-12-18-13-9-17/h4-7H,2-3,8-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.71921  SlogP: 2.5765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050644  Sterimol/B1: 3.04368  Sterimol/B2: 3.55358  Sterimol/B3: 4.12991
  Sterimol/B4: 5.20401  Sterimol/L: 19.3082 
 
 Surface and Volume Properties
  Accessible surface: 581.484  Positive charged surface: 459.992  Negative charged surface: 121.493  Volume: 293.75
  Hydrophobic surface: 532.225  Hydrophilic surface: 49.259
 
 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


MMs00799002
CHEMBRIDGE-ZINC04841761