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CHEMBLOCK-ZINC04580363

 MMsINC code: MMs00558970
Type: Ionized
Formula: C19H38NO3+
SMILES:   O(C(C)C)C(=O)CCCCCCCCC(O)C[NH+]1CCCCC1
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/p+1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=14.7396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.517 g/mol  logS: -3.62635  SlogP: 2.4885  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0194466  Sterimol/B1: 2.64773  Sterimol/B2: 2.66335  Sterimol/B3: 4.2047
  Sterimol/B4: 4.3447  Sterimol/L: 24.6629 
 
 Surface and Volume Properties
  Accessible surface: 715.32  Positive charged surface: 596.932  Negative charged surface: 118.388  Volume: 370
  Hydrophobic surface: 595.826  Hydrophilic surface: 119.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00558969
CHEMBLOCK-ZINC04580363