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PUBCHEM-ZINC02042750

 MMsINC code: MMs02863771
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(=O)C(N(C)C)CCCC
InChI:   InChI=1/C8H17NO2/c1-4-5-6-7(8(10)11)9(2)3/h7H,4-6H2,1-3H3,(H,10,11)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -1.04369  SlogP: 1.1914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167599  Sterimol/B1: 2.34292  Sterimol/B2: 3.86307  Sterimol/B3: 3.99785
  Sterimol/B4: 5.37101  Sterimol/L: 11.1278 
 
 Surface and Volume Properties
  Accessible surface: 373.453  Positive charged surface: 297.243  Negative charged surface: 76.21  Volume: 174.25
  Hydrophobic surface: 272.071  Hydrophilic surface: 101.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.