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NCID-ZINC01759512

 MMsINC code: MMs02366526
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(=O)C(N)C(CC(C)C)C
InChI:   InChI=1/C8H17NO2/c1-5(2)4-6(3)7(9)8(10)11/h5-7H,4,9H2,1-3H3,(H,10,11)/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -1.55415  SlogP: 1.0805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186905  Sterimol/B1: 3.08939  Sterimol/B2: 3.10535  Sterimol/B3: 3.78637
  Sterimol/B4: 4.25089  Sterimol/L: 11.0713 
 
 Surface and Volume Properties
  Accessible surface: 362.409  Positive charged surface: 243.347  Negative charged surface: 119.062  Volume: 171
  Hydrophobic surface: 173.335  Hydrophilic surface: 189.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.