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CHEMDIV-ZINC00166971

 MMsINC code: MMs00835090
Type: Neutral
Formula: C16H25NO4
SMILES:   O(CC(O)CN1CCCCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C16H25NO4/c1-19-14-7-6-8-15(20-2)16(14)21-12-13(18)11-17-9-4-3-5-10-17/h6-8,13,18H,3-5,9-12H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.379 g/mol  logS: -1.98552  SlogP: 1.9294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440995  Sterimol/B1: 2.30966  Sterimol/B2: 3.37721  Sterimol/B3: 3.47664
  Sterimol/B4: 9.50838  Sterimol/L: 16.4647 
 
 Surface and Volume Properties
  Accessible surface: 575.827  Positive charged surface: 474.883  Negative charged surface: 100.944  Volume: 301.75
  Hydrophobic surface: 524.189  Hydrophilic surface: 51.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00835091
CHEMDIV-ZINC00166971