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PUBCHEM-ZINC05923322

 MMsINC code: MMs03445021
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1NCCC(C1)CC
InChI:   InChI=1/C7H13NO/c1-2-6-3-4-8-7(9)5-6/h6H,2-5H2,1H3,(H,8,9)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=6.71539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -1.22785  SlogP: 0.9226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141314  Sterimol/B1: 2.56941  Sterimol/B2: 3.26534  Sterimol/B3: 3.93941
  Sterimol/B4: 4.16666  Sterimol/L: 9.8366 
 
 Surface and Volume Properties
  Accessible surface: 315.897  Positive charged surface: 238.4  Negative charged surface: 77.4968  Volume: 136.75
  Hydrophobic surface: 215.881  Hydrophilic surface: 100.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.