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CHEMBLOCK-ZINC04580363

 MMsINC code: MMs00558969
Type: Neutral
Formula: C19H37NO3
SMILES:   O(C(C)C)C(=O)CCCCCCCCC(O)CN1CCCCC1
InChI:   InChI=1/C19H37NO3/c1-17(2)23-19(22)13-9-6-4-3-5-8-12-18(21)16-20-14-10-7-11-15-20/h17-18,21H,3-16H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=29.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.509 g/mol  logS: -3.65074  SlogP: 3.9056  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0198608  Sterimol/B1: 2.56551  Sterimol/B2: 3.71852  Sterimol/B3: 4.0995
  Sterimol/B4: 4.56276  Sterimol/L: 24.5762 
 
 Surface and Volume Properties
  Accessible surface: 713.312  Positive charged surface: 575.746  Negative charged surface: 137.565  Volume: 366.625
  Hydrophobic surface: 601.078  Hydrophilic surface: 112.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00558970
CHEMBLOCK-ZINC04580363