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CHEMBLOCK-ZINC04782842

 MMsINC code: MMs00579370
Type: Neutral
Formula: C9H19NO3
SMILES:   OC(C(N)C(O)=O)CCCCCC
InChI:   InChI=1/C9H19NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=28.8369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: -1.66506  SlogP: 0.7296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050563  Sterimol/B1: 2.66968  Sterimol/B2: 3.23746  Sterimol/B3: 3.2655
  Sterimol/B4: 4.03428  Sterimol/L: 14.9119 
 
 Surface and Volume Properties
  Accessible surface: 431.522  Positive charged surface: 324.395  Negative charged surface: 107.127  Volume: 196.75
  Hydrophobic surface: 235.548  Hydrophilic surface: 195.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00579371
CHEMBLOCK-ZINC04782842