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PUBCHEM-ZINC04831675

 MMsINC code: MMs03177363
Type: Neutral
Formula: C8H17NO3
SMILES:   OC(CC(O)=O)CN(CC)CC
InChI:   InChI=1/C8H17NO3/c1-3-9(4-2)6-7(10)5-8(11)12/h7,10H,3-6H2,1-2H3,(H,11,12)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: 0.18193  SlogP: 0.1638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112719  Sterimol/B1: 2.06411  Sterimol/B2: 2.95902  Sterimol/B3: 3.46827
  Sterimol/B4: 6.68465  Sterimol/L: 11.9299 
 
 Surface and Volume Properties
  Accessible surface: 394.315  Positive charged surface: 283.051  Negative charged surface: 111.263  Volume: 179.625
  Hydrophobic surface: 220.841  Hydrophilic surface: 173.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.