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NCID-ZINC01593006

 MMsINC code: MMs02247325
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1NC(CCCC1)C
InChI:   InChI=1/C7H13NO/c1-6-4-2-3-5-7(9)8-6/h6H,2-5H2,1H3,(H,8,9)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.72639  SlogP: 1.0651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.460311  Sterimol/B1: 2.06814  Sterimol/B2: 4.15105  Sterimol/B3: 4.19812
  Sterimol/B4: 4.45033  Sterimol/L: 7.81387 
 
 Surface and Volume Properties
  Accessible surface: 302.977  Positive charged surface: 220.924  Negative charged surface: 82.0533  Volume: 134.75
  Hydrophobic surface: 216.436  Hydrophilic surface: 86.541
 
 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.