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NCID-ZINC02528042

 MMsINC code: MMs02380243
Type: Neutral
Formula: C7H14NO2+
SMILES:   OC(=O)C1[N+](CCC1)(C)C
InChI:   InChI=1/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.194 g/mol  logS: 0.09373  SlogP: 0.3098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.418188  Sterimol/B1: 2.37894  Sterimol/B2: 2.52704  Sterimol/B3: 4.16812
  Sterimol/B4: 5.34638  Sterimol/L: 8.90555 
 
 Surface and Volume Properties
  Accessible surface: 319.567  Positive charged surface: 260.581  Negative charged surface: 58.9865  Volume: 146
  Hydrophobic surface: 204.552  Hydrophilic surface: 115.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs02380244
NCID-ZINC02528042