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ASINEX-ZINC02948191

 MMsINC code: MMs00281739
Type: Neutral
Formula: C16H27NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)N(CCCC)CCCC
InChI:   InChI=1/C16H27NO3/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16(19)20/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,19,20)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=12.7081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.396 g/mol  logS: -1.67282  SlogP: 3.0822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219965  Sterimol/B1: 3.1088  Sterimol/B2: 4.21641  Sterimol/B3: 5.691
  Sterimol/B4: 8.02476  Sterimol/L: 14.3494 
 
 Surface and Volume Properties
  Accessible surface: 553.284  Positive charged surface: 403.432  Negative charged surface: 149.852  Volume: 297.625
  Hydrophobic surface: 391.549  Hydrophilic surface: 161.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00281740
ASINEX-ZINC02948191