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CHEMBRIDGE-ZINC04907314

 MMsINC code: MMs00810598
Type: Neutral
Formula: C16H25NO3
SMILES:   O1C(CN(CC1C)CCOc1cc(OCC)ccc1)C
InChI:   InChI=1/C16H25NO3/c1-4-18-15-6-5-7-16(10-15)19-9-8-17-11-13(2)20-14(3)12-17/h5-7,10,13-14H,4,8-9,11-12H2,1-3H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.65664  SlogP: 2.5733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079329  Sterimol/B1: 2.37011  Sterimol/B2: 3.19868  Sterimol/B3: 4.71238
  Sterimol/B4: 6.60119  Sterimol/L: 17.1897 
 
 Surface and Volume Properties
  Accessible surface: 560.613  Positive charged surface: 420.043  Negative charged surface: 140.57  Volume: 293.25
  Hydrophobic surface: 475.9  Hydrophilic surface: 84.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00810599
CHEMBRIDGE-ZINC04907314