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ACROSORGANICS-ZINC04262535

 MMsINC code: MMs00017614
Type: Neutral
Formula: C9H15NO2
SMILES:   O(C(=O)C1CC=CCC1N)CC
InChI:   InChI=1/C9H15NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-4,7-8H,2,5-6,10H2,1H3/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=22.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -0.19226  SlogP: 0.843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067112  Sterimol/B1: 2.57434  Sterimol/B2: 3.23046  Sterimol/B3: 4.01208
  Sterimol/B4: 4.69476  Sterimol/L: 12.3845 
 
 Surface and Volume Properties
  Accessible surface: 384.343  Positive charged surface: 288.747  Negative charged surface: 95.5957  Volume: 175.5
  Hydrophobic surface: 251.752  Hydrophilic surface: 132.591
 
 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


MMs00017615
ACROSORGANICS-ZINC04262535