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ASINEX-ZINC04313828

 MMsINC code: MMs00324777
Type: Neutral
Formula: C19H31NO3
SMILES:   O1CCN(CC1)CCC(O)(CC)c1ccc(OCCCC)cc1
InChI:   InChI=1/C19H31NO3/c1-3-5-14-23-18-8-6-17(7-9-18)19(21,4-2)10-11-20-12-15-22-16-13-20/h6-9,21H,3-5,10-16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.461 g/mol  logS: -3.1706  SlogP: 3.4969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493465  Sterimol/B1: 3.03879  Sterimol/B2: 3.32394  Sterimol/B3: 3.87756
  Sterimol/B4: 7.54602  Sterimol/L: 19.1087 
 
 Surface and Volume Properties
  Accessible surface: 636.689  Positive charged surface: 499.739  Negative charged surface: 136.95  Volume: 342.875
  Hydrophobic surface: 541.829  Hydrophilic surface: 94.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00324778
ASINEX-ZINC04313828