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ACROSORGANICS-ZINC04262160

 MMsINC code: MMs00017283
Type: Neutral
Formula: C14H21NO4
SMILES:   O1CCNCCOCCOc2c(OCC1)cccc2
InChI:   InChI=1/C14H21NO4/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4,15H,5-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -1.6867  SlogP: 1.0806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444228  Sterimol/B1: 2.49482  Sterimol/B2: 2.93537  Sterimol/B3: 4.72943
  Sterimol/B4: 6.08653  Sterimol/L: 12.8973 
 
 Surface and Volume Properties
  Accessible surface: 485.189  Positive charged surface: 407.358  Negative charged surface: 77.8312  Volume: 265.625
  Hydrophobic surface: 465.922  Hydrophilic surface: 19.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00017284
ACROSORGANICS-ZINC04262160