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NCID-ZINC01578510

 MMsINC code: MMs02236526
Type: Neutral
Formula: C7H15NO
SMILES:   O1CC(NC1CC)CC
InChI:   InChI=1/C7H15NO/c1-3-6-5-9-7(4-2)8-6/h6-8H,3-5H2,1-2H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=5.33866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.58765  SlogP: 1.1209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963104  Sterimol/B1: 2.36936  Sterimol/B2: 2.92503  Sterimol/B3: 2.99179
  Sterimol/B4: 4.91308  Sterimol/L: 11.483 
 
 Surface and Volume Properties
  Accessible surface: 342.606  Positive charged surface: 276.179  Negative charged surface: 66.4275  Volume: 147.125
  Hydrophobic surface: 272.905  Hydrophilic surface: 69.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.